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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/RNA_2_trRosettaRNA_r-2bf36093/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 130 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 130 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((...((.((((((..(((((((.....)))))))....))))))))...).))))))...........((((((..(..((((((((.....)))))..))))..)....)))))........_ nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 25, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 24, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 22, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 18, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 17, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 16, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 14, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 7, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 6, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 5, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 4, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 3, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 2, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 1, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 93, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 92, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 91, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 90, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 88, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 87, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 86, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 83, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 80, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 79, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 78, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 77, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 76, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 75, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 121 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 130.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -710.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.285655 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.826 local terms energy: -405.891953 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1267.570470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.570470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.570470 (E_RNA) where: Base-Base interactions energy: -854.576 where: short stacking energy: -410.902 Base-Backbone interact. energy: -2.620 local terms energy: -410.374341 where: bonds (distance) C4'-P energy: -73.521 bonds (distance) P-C4' energy: -74.062 flat angles C4'-P-C4' energy: -89.321 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -113.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1136.439145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.439145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.439145 (E_RNA) where: Base-Base interactions energy: -734.712 where: short stacking energy: -350.868 Base-Backbone interact. energy: -1.667 local terms energy: -400.059909 where: bonds (distance) C4'-P energy: -76.633 bonds (distance) P-C4' energy: -84.266 flat angles C4'-P-C4' energy: -89.478 flat angles P-C4'-P energy: -52.390 tors. eta vs tors. theta energy: -97.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1158.792016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.792016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.592016 (E_RNA) where: Base-Base interactions energy: -758.149 where: short stacking energy: -318.534 Base-Backbone interact. energy: -2.366 local terms energy: -391.077529 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -80.677 flat angles C4'-P-C4' energy: -87.824 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -90.877 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1095.604284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.604284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.604284 (E_RNA) where: Base-Base interactions energy: -716.806 where: short stacking energy: -331.499 Base-Backbone interact. energy: -3.919 local terms energy: -374.879345 where: bonds (distance) C4'-P energy: -73.785 bonds (distance) P-C4' energy: -71.611 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -63.190 tors. eta vs tors. theta energy: -92.338 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1069.859030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.859030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.859030 (E_RNA) where: Base-Base interactions energy: -706.466 where: short stacking energy: -330.043 Base-Backbone interact. energy: -1.650 local terms energy: -361.742630 where: bonds (distance) C4'-P energy: -71.156 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -85.810 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -92.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1005.701424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.701424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.701424 (E_RNA) where: Base-Base interactions energy: -663.096 where: short stacking energy: -300.461 Base-Backbone interact. energy: -0.738 local terms energy: -341.867424 where: bonds (distance) C4'-P energy: -87.310 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -842.025159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.025159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.425159 (E_RNA) where: Base-Base interactions energy: -521.344 where: short stacking energy: -245.474 Base-Backbone interact. energy: -2.095 local terms energy: -305.985704 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -77.192 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -834.482455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.482455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.482455 (E_RNA) where: Base-Base interactions energy: -533.074 where: short stacking energy: -242.872 Base-Backbone interact. energy: 0.208 local terms energy: -301.616045 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -73.035 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -737.883219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.883219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.083219 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -205.270 Base-Backbone interact. energy: 6.014 local terms energy: -296.570823 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -76.840 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -46.925 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -720.305112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.305112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.305112 (E_RNA) where: Base-Base interactions energy: -320.766 where: short stacking energy: -197.513 Base-Backbone interact. energy: -0.814 local terms energy: -398.725414 where: bonds (distance) C4'-P energy: -105.309 bonds (distance) P-C4' energy: -104.004 flat angles C4'-P-C4' energy: -71.507 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -83.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1311.415288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.415288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.415288 (E_RNA) where: Base-Base interactions energy: -869.017 where: short stacking energy: -408.903 Base-Backbone interact. energy: -0.056 local terms energy: -442.341714 where: bonds (distance) C4'-P energy: -80.905 bonds (distance) P-C4' energy: -82.674 flat angles C4'-P-C4' energy: -92.797 flat angles P-C4'-P energy: -64.252 tors. eta vs tors. theta energy: -121.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1259.209021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.209021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.009021 (E_RNA) where: Base-Base interactions energy: -833.576 where: short stacking energy: -365.036 Base-Backbone interact. energy: 3.273 local terms energy: -421.705299 where: bonds (distance) C4'-P energy: -77.476 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -91.589 flat angles P-C4'-P energy: -65.268 tors. eta vs tors. theta energy: -106.679 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1158.507483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.507483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.507483 (E_RNA) where: Base-Base interactions energy: -769.428 where: short stacking energy: -379.257 Base-Backbone interact. energy: 3.066 local terms energy: -392.145965 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -72.152 flat angles C4'-P-C4' energy: -79.473 flat angles P-C4'-P energy: -65.558 tors. eta vs tors. theta energy: -110.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1157.701186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.701186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.501186 (E_RNA) where: Base-Base interactions energy: -747.785 where: short stacking energy: -325.335 Base-Backbone interact. energy: -2.253 local terms energy: -391.463254 where: bonds (distance) C4'-P energy: -87.255 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -84.587 flat angles P-C4'-P energy: -53.910 tors. eta vs tors. theta energy: -92.225 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1116.775928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.775928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.775928 (E_RNA) where: Base-Base interactions energy: -742.545 where: short stacking energy: -331.628 Base-Backbone interact. energy: 1.046 local terms energy: -375.277718 where: bonds (distance) C4'-P energy: -73.060 bonds (distance) P-C4' energy: -81.406 flat angles C4'-P-C4' energy: -75.592 flat angles P-C4'-P energy: -52.963 tors. eta vs tors. theta energy: -92.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1014.777690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.777690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.777690 (E_RNA) where: Base-Base interactions energy: -670.043 where: short stacking energy: -283.450 Base-Backbone interact. energy: -0.189 local terms energy: -344.545620 where: bonds (distance) C4'-P energy: -70.830 bonds (distance) P-C4' energy: -79.316 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -934.278463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.278463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.278463 (E_RNA) where: Base-Base interactions energy: -612.299 where: short stacking energy: -272.276 Base-Backbone interact. energy: -0.120 local terms energy: -321.859757 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -65.998 flat angles P-C4'-P energy: -56.255 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -804.039869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.039869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.039869 (E_RNA) where: Base-Base interactions energy: -531.414 where: short stacking energy: -225.920 Base-Backbone interact. energy: -2.444 local terms energy: -270.181860 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -779.408591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.408591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.408591 (E_RNA) where: Base-Base interactions energy: -480.924 where: short stacking energy: -225.760 Base-Backbone interact. energy: 1.825 local terms energy: -300.310181 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -73.695 flat angles C4'-P-C4' energy: -73.072 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -595.724685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724685 (E_RNA) where: Base-Base interactions energy: -332.560 where: short stacking energy: -174.993 Base-Backbone interact. energy: 0.840 local terms energy: -264.004631 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -67.827 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1287.665092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.665092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.665092 (E_RNA) where: Base-Base interactions energy: -857.721 where: short stacking energy: -398.992 Base-Backbone interact. energy: -2.110 local terms energy: -427.834568 where: bonds (distance) C4'-P energy: -71.888 bonds (distance) P-C4' energy: -81.104 flat angles C4'-P-C4' energy: -95.607 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -121.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1303.581587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.581587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.381587 (E_RNA) where: Base-Base interactions energy: -861.418 where: short stacking energy: -385.931 Base-Backbone interact. energy: -2.188 local terms energy: -432.776189 where: bonds (distance) C4'-P energy: -84.339 bonds (distance) P-C4' energy: -86.328 flat angles C4'-P-C4' energy: -89.289 flat angles P-C4'-P energy: -61.646 tors. eta vs tors. theta energy: -111.175 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1207.194082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.194082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.394082 (E_RNA) where: Base-Base interactions energy: -775.336 where: short stacking energy: -349.375 Base-Backbone interact. energy: -2.839 local terms energy: -418.218661 where: bonds (distance) C4'-P energy: -77.135 bonds (distance) P-C4' energy: -89.975 flat angles C4'-P-C4' energy: -84.879 flat angles P-C4'-P energy: -58.941 tors. eta vs tors. theta energy: -107.289 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1105.099869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.099869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.099869 (E_RNA) where: Base-Base interactions energy: -737.597 where: short stacking energy: -334.245 Base-Backbone interact. energy: -2.279 local terms energy: -365.224168 where: bonds (distance) C4'-P energy: -74.219 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -78.728 flat angles P-C4'-P energy: -56.003 tors. eta vs tors. theta energy: -89.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1125.294493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.294493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.494493 (E_RNA) where: Base-Base interactions energy: -763.585 where: short stacking energy: -337.060 Base-Backbone interact. energy: -1.344 local terms energy: -358.566342 where: bonds (distance) C4'-P energy: -77.691 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -81.939 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -93.309 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1009.104303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.104303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.104303 (E_RNA) where: Base-Base interactions energy: -665.571 where: short stacking energy: -303.476 Base-Backbone interact. energy: -1.253 local terms energy: -342.279841 where: bonds (distance) C4'-P energy: -79.143 bonds (distance) P-C4' energy: -81.632 flat angles C4'-P-C4' energy: -71.628 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -961.961626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.961626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.961626 (E_RNA) where: Base-Base interactions energy: -599.547 where: short stacking energy: -264.714 Base-Backbone interact. energy: -1.514 local terms energy: -342.900428 where: bonds (distance) C4'-P energy: -75.077 bonds (distance) P-C4' energy: -81.158 flat angles C4'-P-C4' energy: -86.972 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -828.400987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.400987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.800987 (E_RNA) where: Base-Base interactions energy: -530.743 where: short stacking energy: -246.300 Base-Backbone interact. energy: -4.164 local terms energy: -289.894365 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -64.523 flat angles C4'-P-C4' energy: -81.439 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -732.632893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.632893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.832893 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -204.275 Base-Backbone interact. energy: -0.207 local terms energy: -310.377694 where: bonds (distance) C4'-P energy: -76.429 bonds (distance) P-C4' energy: -78.588 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -39.977 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -588.686429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.686429 (E_RNA) where: Base-Base interactions energy: -339.087 where: short stacking energy: -161.707 Base-Backbone interact. energy: 4.592 local terms energy: -254.191894 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1304.637394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.637394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.637394 (E_RNA) where: Base-Base interactions energy: -876.844 where: short stacking energy: -377.666 Base-Backbone interact. energy: -2.346 local terms energy: -425.447963 where: bonds (distance) C4'-P energy: -75.648 bonds (distance) P-C4' energy: -75.164 flat angles C4'-P-C4' energy: -91.052 flat angles P-C4'-P energy: -73.342 tors. eta vs tors. theta energy: -110.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1289.147827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.147827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.547827 (E_RNA) where: Base-Base interactions energy: -871.515 where: short stacking energy: -388.296 Base-Backbone interact. energy: 2.374 local terms energy: -416.406778 where: bonds (distance) C4'-P energy: -78.068 bonds (distance) P-C4' energy: -86.547 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -57.424 tors. eta vs tors. theta energy: -108.023 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1222.186403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.186403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.386403 (E_RNA) where: Base-Base interactions energy: -804.063 where: short stacking energy: -352.520 Base-Backbone interact. energy: -1.783 local terms energy: -405.540493 where: bonds (distance) C4'-P energy: -76.876 bonds (distance) P-C4' energy: -77.278 flat angles C4'-P-C4' energy: -92.587 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -106.944 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1154.812082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.812082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.412082 (E_RNA) where: Base-Base interactions energy: -767.875 where: short stacking energy: -351.501 Base-Backbone interact. energy: -0.428 local terms energy: -381.109422 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -82.356 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -103.143 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1083.778200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.778200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.778200 (E_RNA) where: Base-Base interactions energy: -724.343 where: short stacking energy: -319.297 Base-Backbone interact. energy: -2.945 local terms energy: -356.489413 where: bonds (distance) C4'-P energy: -72.573 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -84.976 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -91.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1032.993088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.993088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.993088 (E_RNA) where: Base-Base interactions energy: -681.813 where: short stacking energy: -317.287 Base-Backbone interact. energy: -0.147 local terms energy: -351.033156 where: bonds (distance) C4'-P energy: -65.184 bonds (distance) P-C4' energy: -78.669 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -85.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -943.152695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.152695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.952695 (E_RNA) where: Base-Base interactions energy: -604.352 where: short stacking energy: -259.607 Base-Backbone interact. energy: -1.264 local terms energy: -321.336830 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -83.165 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -839.374660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.374660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.574660 (E_RNA) where: Base-Base interactions energy: -538.305 where: short stacking energy: -234.854 Base-Backbone interact. energy: -0.046 local terms energy: -299.223337 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -70.598 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -51.183 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -734.694594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.694594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.094594 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -187.722 Base-Backbone interact. energy: 0.340 local terms energy: -281.017374 where: bonds (distance) C4'-P energy: -79.583 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -572.819543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819543 (E_RNA) where: Base-Base interactions energy: -332.766 where: short stacking energy: -159.977 Base-Backbone interact. energy: 0.023 local terms energy: -222.076380 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1371.885320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.885320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.285320 (E_RNA) where: Base-Base interactions energy: -937.482 where: short stacking energy: -423.229 Base-Backbone interact. energy: -1.700 local terms energy: -429.103865 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -76.757 flat angles C4'-P-C4' energy: -92.313 flat angles P-C4'-P energy: -60.234 tors. eta vs tors. theta energy: -127.937 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1258.642795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.642795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.642795 (E_RNA) where: Base-Base interactions energy: -833.712 where: short stacking energy: -376.434 Base-Backbone interact. energy: -2.433 local terms energy: -422.498027 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -76.344 flat angles C4'-P-C4' energy: -92.592 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -122.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1218.172747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.172747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.172747 (E_RNA) where: Base-Base interactions energy: -774.406 where: short stacking energy: -349.525 Base-Backbone interact. energy: -0.772 local terms energy: -424.994469 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -90.698 flat angles C4'-P-C4' energy: -87.645 flat angles P-C4'-P energy: -58.605 tors. eta vs tors. theta energy: -105.142 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1179.312849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.312849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.712849 (E_RNA) where: Base-Base interactions energy: -800.713 where: short stacking energy: -351.455 Base-Backbone interact. energy: -1.924 local terms energy: -373.075971 where: bonds (distance) C4'-P energy: -69.119 bonds (distance) P-C4' energy: -78.631 flat angles C4'-P-C4' energy: -85.863 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -94.256 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1092.825805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.825805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.825805 (E_RNA) where: Base-Base interactions energy: -735.473 where: short stacking energy: -342.159 Base-Backbone interact. energy: -1.563 local terms energy: -355.789894 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -61.625 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -62.207 tors. eta vs tors. theta energy: -87.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1012.880386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.880386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.880386 (E_RNA) where: Base-Base interactions energy: -669.842 where: short stacking energy: -287.428 Base-Backbone interact. energy: -2.122 local terms energy: -340.916749 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -73.693 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -79.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -948.012483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.012483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.412483 (E_RNA) where: Base-Base interactions energy: -562.595 where: short stacking energy: -269.302 Base-Backbone interact. energy: -0.813 local terms energy: -345.004129 where: bonds (distance) C4'-P energy: -75.442 bonds (distance) P-C4' energy: -68.018 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -56.202 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -814.322823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.322823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.722823 (E_RNA) where: Base-Base interactions energy: -512.618 where: short stacking energy: -233.710 Base-Backbone interact. energy: -0.447 local terms energy: -297.658361 where: bonds (distance) C4'-P energy: -63.905 bonds (distance) P-C4' energy: -81.877 flat angles C4'-P-C4' energy: -72.807 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -778.426296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.426296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.226296 (E_RNA) where: Base-Base interactions energy: -469.473 where: short stacking energy: -210.703 Base-Backbone interact. energy: -1.056 local terms energy: -282.698277 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -568.167356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967356 (E_RNA) where: Base-Base interactions energy: -307.218 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.694 local terms energy: -253.055324 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1347.385899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.385899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.385899 (E_RNA) where: Base-Base interactions energy: -881.736 where: short stacking energy: -391.566 Base-Backbone interact. energy: -2.563 local terms energy: -454.086940 where: bonds (distance) C4'-P energy: -84.352 bonds (distance) P-C4' energy: -93.034 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -65.597 tors. eta vs tors. theta energy: -124.237 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1253.652512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.652512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.652512 (E_RNA) where: Base-Base interactions energy: -817.122 where: short stacking energy: -370.730 Base-Backbone interact. energy: -1.734 local terms energy: -434.797150 where: bonds (distance) C4'-P energy: -81.841 bonds (distance) P-C4' energy: -85.579 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -68.087 tors. eta vs tors. theta energy: -116.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1221.275407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.275407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.475407 (E_RNA) where: Base-Base interactions energy: -789.773 where: short stacking energy: -356.083 Base-Backbone interact. energy: -1.930 local terms energy: -418.772112 where: bonds (distance) C4'-P energy: -79.526 bonds (distance) P-C4' energy: -79.832 flat angles C4'-P-C4' energy: -87.144 flat angles P-C4'-P energy: -64.578 tors. eta vs tors. theta energy: -107.692 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1208.026799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.026799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.026799 (E_RNA) where: Base-Base interactions energy: -789.862 where: short stacking energy: -350.085 Base-Backbone interact. energy: -2.124 local terms energy: -416.040370 where: bonds (distance) C4'-P energy: -87.170 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -93.358 flat angles P-C4'-P energy: -54.740 tors. eta vs tors. theta energy: -106.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1087.050686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.050686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.050686 (E_RNA) where: Base-Base interactions energy: -718.954 where: short stacking energy: -302.545 Base-Backbone interact. energy: 1.000 local terms energy: -369.096833 where: bonds (distance) C4'-P energy: -80.894 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -82.197 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -87.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1060.391457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.391457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.791457 (E_RNA) where: Base-Base interactions energy: -708.823 where: short stacking energy: -293.813 Base-Backbone interact. energy: 0.484 local terms energy: -339.452575 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -68.649 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -955.574210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.574210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.574210 (E_RNA) where: Base-Base interactions energy: -612.501 where: short stacking energy: -261.459 Base-Backbone interact. energy: -0.941 local terms energy: -306.132138 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -72.840 flat angles C4'-P-C4' energy: -71.683 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -855.375399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.375399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.375399 (E_RNA) where: Base-Base interactions energy: -528.430 where: short stacking energy: -265.712 Base-Backbone interact. energy: -0.640 local terms energy: -326.305327 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -78.101 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -68.628 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -776.998413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.998413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.798413 (E_RNA) where: Base-Base interactions energy: -463.582 where: short stacking energy: -222.475 Base-Backbone interact. energy: -4.286 local terms energy: -283.930946 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -614.474799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.474799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274799 (E_RNA) where: Base-Base interactions energy: -341.400 where: short stacking energy: -172.474 Base-Backbone interact. energy: 2.111 local terms energy: -249.985934 where: bonds (distance) C4'-P energy: -66.045 bonds (distance) P-C4' energy: -74.264 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1338.008848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.008848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.808848 (E_RNA) where: Base-Base interactions energy: -895.639 where: short stacking energy: -387.211 Base-Backbone interact. energy: -1.363 local terms energy: -433.806929 where: bonds (distance) C4'-P energy: -71.615 bonds (distance) P-C4' energy: -82.639 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -66.701 tors. eta vs tors. theta energy: -123.773 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1259.287819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.287819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.287819 (E_RNA) where: Base-Base interactions energy: -851.033 where: short stacking energy: -375.071 Base-Backbone interact. energy: 7.192 local terms energy: -415.446559 where: bonds (distance) C4'-P energy: -77.933 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -87.993 flat angles P-C4'-P energy: -61.505 tors. eta vs tors. theta energy: -113.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1184.324961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.324961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.924961 (E_RNA) where: Base-Base interactions energy: -768.920 where: short stacking energy: -343.399 Base-Backbone interact. energy: -0.577 local terms energy: -409.427977 where: bonds (distance) C4'-P energy: -78.109 bonds (distance) P-C4' energy: -82.509 flat angles C4'-P-C4' energy: -86.745 flat angles P-C4'-P energy: -61.874 tors. eta vs tors. theta energy: -100.192 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1194.506992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.506992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.706992 (E_RNA) where: Base-Base interactions energy: -801.221 where: short stacking energy: -354.928 Base-Backbone interact. energy: -1.454 local terms energy: -390.032652 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -60.041 tors. eta vs tors. theta energy: -106.852 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1169.041190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.041190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.441190 (E_RNA) where: Base-Base interactions energy: -776.361 where: short stacking energy: -348.857 Base-Backbone interact. energy: 1.147 local terms energy: -381.226507 where: bonds (distance) C4'-P energy: -77.097 bonds (distance) P-C4' energy: -81.054 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -99.960 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1016.370750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.370750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.370750 (E_RNA) where: Base-Base interactions energy: -668.489 where: short stacking energy: -290.317 Base-Backbone interact. energy: -2.084 local terms energy: -345.797477 where: bonds (distance) C4'-P energy: -81.543 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -73.551 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1003.857135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.857135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.457135 (E_RNA) where: Base-Base interactions energy: -591.933 where: short stacking energy: -245.367 Base-Backbone interact. energy: -1.086 local terms energy: -342.438579 where: bonds (distance) C4'-P energy: -81.027 bonds (distance) P-C4' energy: -77.788 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -76.670 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -831.999667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.999667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.999667 (E_RNA) where: Base-Base interactions energy: -527.643 where: short stacking energy: -252.872 Base-Backbone interact. energy: -1.699 local terms energy: -302.657899 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -703.255251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.255251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.055251 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -205.482 Base-Backbone interact. energy: 0.747 local terms energy: -269.886072 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -592.169200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569200 (E_RNA) where: Base-Base interactions energy: -308.436 where: short stacking energy: -160.166 Base-Backbone interact. energy: 1.933 local terms energy: -255.065723 where: bonds (distance) C4'-P energy: -66.084 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -77.783 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1335.126198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.126198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.726198 (E_RNA) where: Base-Base interactions energy: -889.305 where: short stacking energy: -402.430 Base-Backbone interact. energy: -4.185 local terms energy: -436.236125 where: bonds (distance) C4'-P energy: -73.066 bonds (distance) P-C4' energy: -85.266 flat angles C4'-P-C4' energy: -94.773 flat angles P-C4'-P energy: -57.646 tors. eta vs tors. theta energy: -125.486 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1240.780867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.780867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.780867 (E_RNA) where: Base-Base interactions energy: -828.401 where: short stacking energy: -384.829 Base-Backbone interact. energy: -2.956 local terms energy: -409.423682 where: bonds (distance) C4'-P energy: -80.129 bonds (distance) P-C4' energy: -81.969 flat angles C4'-P-C4' energy: -84.628 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -114.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1190.794193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.794193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.394193 (E_RNA) where: Base-Base interactions energy: -787.892 where: short stacking energy: -336.840 Base-Backbone interact. energy: -3.033 local terms energy: -385.469350 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -83.085 flat angles C4'-P-C4' energy: -72.454 flat angles P-C4'-P energy: -60.911 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1227.089264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.089264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.489264 (E_RNA) where: Base-Base interactions energy: -816.105 where: short stacking energy: -372.904 Base-Backbone interact. energy: 0.447 local terms energy: -398.831034 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -85.193 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -107.355 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1106.391443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.391443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.391443 (E_RNA) where: Base-Base interactions energy: -731.884 where: short stacking energy: -309.012 Base-Backbone interact. energy: -2.566 local terms energy: -371.941259 where: bonds (distance) C4'-P energy: -75.526 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -88.627 flat angles P-C4'-P energy: -55.545 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1056.228099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.228099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.428099 (E_RNA) where: Base-Base interactions energy: -626.222 where: short stacking energy: -283.281 Base-Backbone interact. energy: -1.648 local terms energy: -354.558312 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -84.088 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -55.232 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -973.758095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.758095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.758095 (E_RNA) where: Base-Base interactions energy: -616.476 where: short stacking energy: -275.005 Base-Backbone interact. energy: 0.360 local terms energy: -357.642543 where: bonds (distance) C4'-P energy: -65.644 bonds (distance) P-C4' energy: -83.342 flat angles C4'-P-C4' energy: -80.753 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -827.817012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.817012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.817012 (E_RNA) where: Base-Base interactions energy: -525.396 where: short stacking energy: -236.880 Base-Backbone interact. energy: 0.759 local terms energy: -303.179811 where: bonds (distance) C4'-P energy: -68.042 bonds (distance) P-C4' energy: -74.875 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -725.978340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.978340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.378340 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -166.047 Base-Backbone interact. energy: -2.572 local terms energy: -279.621216 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -69.611 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -626.287935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.287935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487935 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -179.772 Base-Backbone interact. energy: -1.893 local terms energy: -256.391051 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -77.610 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1341.058246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.058246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.458246 (E_RNA) where: Base-Base interactions energy: -910.118 where: short stacking energy: -388.570 Base-Backbone interact. energy: -1.677 local terms energy: -425.662991 where: bonds (distance) C4'-P energy: -81.491 bonds (distance) P-C4' energy: -75.803 flat angles C4'-P-C4' energy: -92.882 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -124.989 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1245.522038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.522038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.522038 (E_RNA) where: Base-Base interactions energy: -838.378 where: short stacking energy: -397.979 Base-Backbone interact. energy: -0.893 local terms energy: -406.250467 where: bonds (distance) C4'-P energy: -79.047 bonds (distance) P-C4' energy: -67.640 flat angles C4'-P-C4' energy: -88.504 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -114.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1255.211155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.211155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.011155 (E_RNA) where: Base-Base interactions energy: -827.886 where: short stacking energy: -365.628 Base-Backbone interact. energy: -0.487 local terms energy: -419.638549 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -81.891 flat angles C4'-P-C4' energy: -86.815 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -119.819 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1164.589528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.589528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.189528 (E_RNA) where: Base-Base interactions energy: -762.325 where: short stacking energy: -340.163 Base-Backbone interact. energy: -0.720 local terms energy: -387.144431 where: bonds (distance) C4'-P energy: -77.984 bonds (distance) P-C4' energy: -73.768 flat angles C4'-P-C4' energy: -85.423 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -96.652 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1104.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.292589 (E_RNA) where: Base-Base interactions energy: -739.927 where: short stacking energy: -299.988 Base-Backbone interact. energy: -1.436 local terms energy: -362.929541 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -85.131 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -76.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1114.628999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.628999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.228999 (E_RNA) where: Base-Base interactions energy: -689.694 where: short stacking energy: -282.509 Base-Backbone interact. energy: 0.218 local terms energy: -347.753229 where: bonds (distance) C4'-P energy: -72.524 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -906.934616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.934616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.534616 (E_RNA) where: Base-Base interactions energy: -577.184 where: short stacking energy: -244.547 Base-Backbone interact. energy: -1.852 local terms energy: -322.498318 where: bonds (distance) C4'-P energy: -62.107 bonds (distance) P-C4' energy: -65.765 flat angles C4'-P-C4' energy: -78.933 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -836.228061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.228061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.628061 (E_RNA) where: Base-Base interactions energy: -516.552 where: short stacking energy: -216.996 Base-Backbone interact. energy: -1.208 local terms energy: -314.867725 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -69.202 flat angles P-C4'-P energy: -52.547 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -662.736232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.736232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.736232 (E_RNA) where: Base-Base interactions energy: -350.030 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.860 local terms energy: -275.845389 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -68.050 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -601.411068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811068 (E_RNA) where: Base-Base interactions energy: -324.434 where: short stacking energy: -148.544 Base-Backbone interact. energy: 4.484 local terms energy: -241.860525 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -76.632 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1341.242659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.242659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.242659 (E_RNA) where: Base-Base interactions energy: -907.427 where: short stacking energy: -415.136 Base-Backbone interact. energy: -2.492 local terms energy: -431.323153 where: bonds (distance) C4'-P energy: -74.401 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -97.204 flat angles P-C4'-P energy: -60.309 tors. eta vs tors. theta energy: -125.191 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1259.203024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.203024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.403024 (E_RNA) where: Base-Base interactions energy: -841.115 where: short stacking energy: -366.864 Base-Backbone interact. energy: -3.178 local terms energy: -404.110352 where: bonds (distance) C4'-P energy: -70.225 bonds (distance) P-C4' energy: -84.777 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -115.696 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1197.854229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.854229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.854229 (E_RNA) where: Base-Base interactions energy: -802.902 where: short stacking energy: -350.391 Base-Backbone interact. energy: -1.815 local terms energy: -393.137381 where: bonds (distance) C4'-P energy: -74.444 bonds (distance) P-C4' energy: -74.270 flat angles C4'-P-C4' energy: -86.939 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -105.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1155.204040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.204040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.404040 (E_RNA) where: Base-Base interactions energy: -752.276 where: short stacking energy: -332.013 Base-Backbone interact. energy: -1.373 local terms energy: -381.754936 where: bonds (distance) C4'-P energy: -75.301 bonds (distance) P-C4' energy: -80.910 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -54.270 tors. eta vs tors. theta energy: -97.700 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1084.128346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.128346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.128346 (E_RNA) where: Base-Base interactions energy: -713.803 where: short stacking energy: -303.896 Base-Backbone interact. energy: -2.759 local terms energy: -367.566145 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -89.765 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1134.882375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.882375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.282375 (E_RNA) where: Base-Base interactions energy: -711.137 where: short stacking energy: -301.211 Base-Backbone interact. energy: -1.755 local terms energy: -346.390382 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -68.520 flat angles C4'-P-C4' energy: -84.668 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -923.559112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.559112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.559112 (E_RNA) where: Base-Base interactions energy: -591.646 where: short stacking energy: -279.162 Base-Backbone interact. energy: 3.482 local terms energy: -335.395724 where: bonds (distance) C4'-P energy: -63.613 bonds (distance) P-C4' energy: -70.391 flat angles C4'-P-C4' energy: -77.332 flat angles P-C4'-P energy: -54.006 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -831.458106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.458106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.458106 (E_RNA) where: Base-Base interactions energy: -529.781 where: short stacking energy: -217.094 Base-Backbone interact. energy: -2.672 local terms energy: -299.004706 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -87.501 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -689.224681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.224681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.424681 (E_RNA) where: Base-Base interactions energy: -369.442 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.504 local terms energy: -281.478557 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -51.900 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -680.206792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.206792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.806792 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -182.326 Base-Backbone interact. energy: 2.273 local terms energy: -256.653916 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1338.491388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.491388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.491388 (E_RNA) where: Base-Base interactions energy: -897.500 where: short stacking energy: -399.347 Base-Backbone interact. energy: -3.698 local terms energy: -428.292974 where: bonds (distance) C4'-P energy: -80.455 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -96.882 flat angles P-C4'-P energy: -55.892 tors. eta vs tors. theta energy: -118.574 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1294.814477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.814477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.014477 (E_RNA) where: Base-Base interactions energy: -854.536 where: short stacking energy: -387.001 Base-Backbone interact. energy: -1.693 local terms energy: -427.785561 where: bonds (distance) C4'-P energy: -77.879 bonds (distance) P-C4' energy: -88.333 flat angles C4'-P-C4' energy: -84.076 flat angles P-C4'-P energy: -60.555 tors. eta vs tors. theta energy: -116.943 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1251.686323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.686323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.086323 (E_RNA) where: Base-Base interactions energy: -830.224 where: short stacking energy: -370.053 Base-Backbone interact. energy: -0.990 local terms energy: -398.872782 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -63.049 tors. eta vs tors. theta energy: -111.389 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1181.183806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.183806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.183806 (E_RNA) where: Base-Base interactions energy: -792.518 where: short stacking energy: -348.886 Base-Backbone interact. energy: -0.586 local terms energy: -388.079341 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -86.479 flat angles C4'-P-C4' energy: -90.932 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -93.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1172.793414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.793414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.993414 (E_RNA) where: Base-Base interactions energy: -727.634 where: short stacking energy: -317.883 Base-Backbone interact. energy: -0.754 local terms energy: -361.604937 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -72.921 flat angles P-C4'-P energy: -63.093 tors. eta vs tors. theta energy: -90.091 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1051.920121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.920121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.320121 (E_RNA) where: Base-Base interactions energy: -707.411 where: short stacking energy: -307.241 Base-Backbone interact. energy: 1.367 local terms energy: -342.276335 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -72.864 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -885.017031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.017031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.417031 (E_RNA) where: Base-Base interactions energy: -550.005 where: short stacking energy: -231.375 Base-Backbone interact. energy: -0.290 local terms energy: -322.122339 where: bonds (distance) C4'-P energy: -71.667 bonds (distance) P-C4' energy: -81.409 flat angles C4'-P-C4' energy: -76.984 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -881.918068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.918068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.118068 (E_RNA) where: Base-Base interactions energy: -566.234 where: short stacking energy: -253.319 Base-Backbone interact. energy: -0.087 local terms energy: -313.797433 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -79.818 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -56.821 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -725.635475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.635475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.635475 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -216.469 Base-Backbone interact. energy: 1.928 local terms energy: -277.989534 where: bonds (distance) C4'-P energy: -60.972 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -599.643092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.843092 (E_RNA) where: Base-Base interactions energy: -311.596 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.426 local terms energy: -249.821323 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -66.097 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1321.168988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.168988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.768988 (E_RNA) where: Base-Base interactions energy: -889.040 where: short stacking energy: -390.050 Base-Backbone interact. energy: -3.281 local terms energy: -423.447555 where: bonds (distance) C4'-P energy: -79.500 bonds (distance) P-C4' energy: -76.821 flat angles C4'-P-C4' energy: -93.627 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -118.110 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1279.203161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.203161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.403161 (E_RNA) where: Base-Base interactions energy: -851.794 where: short stacking energy: -382.766 Base-Backbone interact. energy: 0.307 local terms energy: -416.915930 where: bonds (distance) C4'-P energy: -72.184 bonds (distance) P-C4' energy: -88.142 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -58.814 tors. eta vs tors. theta energy: -110.378 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1320.108356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.108356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.908356 (E_RNA) where: Base-Base interactions energy: -876.094 where: short stacking energy: -374.207 Base-Backbone interact. energy: -0.211 local terms energy: -418.603335 where: bonds (distance) C4'-P energy: -81.443 bonds (distance) P-C4' energy: -86.104 flat angles C4'-P-C4' energy: -88.462 flat angles P-C4'-P energy: -57.206 tors. eta vs tors. theta energy: -105.389 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1201.990916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.990916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.990916 (E_RNA) where: Base-Base interactions energy: -786.527 where: short stacking energy: -383.105 Base-Backbone interact. energy: -1.485 local terms energy: -413.979621 where: bonds (distance) C4'-P energy: -82.450 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -78.545 flat angles P-C4'-P energy: -63.725 tors. eta vs tors. theta energy: -117.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1150.434915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.434915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.234915 (E_RNA) where: Base-Base interactions energy: -721.763 where: short stacking energy: -307.705 Base-Backbone interact. energy: -0.064 local terms energy: -349.407852 where: bonds (distance) C4'-P energy: -65.716 bonds (distance) P-C4' energy: -72.955 flat angles C4'-P-C4' energy: -89.987 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1106.125133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.125133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.125133 (E_RNA) where: Base-Base interactions energy: -757.786 where: short stacking energy: -312.525 Base-Backbone interact. energy: -1.112 local terms energy: -347.227685 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -74.021 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -79.623 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -880.445985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.445985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.445985 (E_RNA) where: Base-Base interactions energy: -545.996 where: short stacking energy: -242.351 Base-Backbone interact. energy: -0.067 local terms energy: -325.382615 where: bonds (distance) C4'-P energy: -79.876 bonds (distance) P-C4' energy: -63.396 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -64.412 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -840.029720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.029720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.029720 (E_RNA) where: Base-Base interactions energy: -550.003 where: short stacking energy: -247.494 Base-Backbone interact. energy: -1.260 local terms energy: -288.766202 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -737.167990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.167990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.167990 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -204.161 Base-Backbone interact. energy: -0.528 local terms energy: -270.461181 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -64.985 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -621.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.200339 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -163.263 Base-Backbone interact. energy: -1.627 local terms energy: -237.659781 where: bonds (distance) C4'-P energy: -65.327 bonds (distance) P-C4' energy: -76.101 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1324.806752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.806752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.206752 (E_RNA) where: Base-Base interactions energy: -915.218 where: short stacking energy: -387.646 Base-Backbone interact. energy: -1.929 local terms energy: -404.060359 where: bonds (distance) C4'-P energy: -77.951 bonds (distance) P-C4' energy: -79.533 flat angles C4'-P-C4' energy: -91.948 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -109.750 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1281.575999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.575999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.375999 (E_RNA) where: Base-Base interactions energy: -848.812 where: short stacking energy: -373.989 Base-Backbone interact. energy: -1.648 local terms energy: -423.916154 where: bonds (distance) C4'-P energy: -74.506 bonds (distance) P-C4' energy: -85.620 flat angles C4'-P-C4' energy: -90.085 flat angles P-C4'-P energy: -64.276 tors. eta vs tors. theta energy: -109.429 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1280.992833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.992833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.392833 (E_RNA) where: Base-Base interactions energy: -830.275 where: short stacking energy: -374.689 Base-Backbone interact. energy: -1.321 local terms energy: -427.796900 where: bonds (distance) C4'-P energy: -81.943 bonds (distance) P-C4' energy: -77.712 flat angles C4'-P-C4' energy: -85.037 flat angles P-C4'-P energy: -65.753 tors. eta vs tors. theta energy: -117.351 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1182.232029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.232029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.232029 (E_RNA) where: Base-Base interactions energy: -789.334 where: short stacking energy: -360.851 Base-Backbone interact. energy: 0.194 local terms energy: -393.091538 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -88.750 flat angles P-C4'-P energy: -60.007 tors. eta vs tors. theta energy: -110.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1226.319532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.319532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.319532 (E_RNA) where: Base-Base interactions energy: -759.503 where: short stacking energy: -327.133 Base-Backbone interact. energy: 0.227 local terms energy: -386.043512 where: bonds (distance) C4'-P energy: -71.704 bonds (distance) P-C4' energy: -77.931 flat angles C4'-P-C4' energy: -85.149 flat angles P-C4'-P energy: -58.988 tors. eta vs tors. theta energy: -92.271 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1087.070985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.070985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.070985 (E_RNA) where: Base-Base interactions energy: -743.937 where: short stacking energy: -313.454 Base-Backbone interact. energy: -1.862 local terms energy: -341.271832 where: bonds (distance) C4'-P energy: -63.731 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -86.332 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -886.861046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.861046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.261046 (E_RNA) where: Base-Base interactions energy: -559.236 where: short stacking energy: -266.556 Base-Backbone interact. energy: -1.254 local terms energy: -322.771200 where: bonds (distance) C4'-P energy: -74.325 bonds (distance) P-C4' energy: -73.359 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -793.953472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.953472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.953472 (E_RNA) where: Base-Base interactions energy: -496.919 where: short stacking energy: -261.027 Base-Backbone interact. energy: 1.606 local terms energy: -298.640337 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -69.570 flat angles C4'-P-C4' energy: -72.659 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -800.993709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.993709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.993709 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -203.919 Base-Backbone interact. energy: -2.053 local terms energy: -303.550967 where: bonds (distance) C4'-P energy: -76.189 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -72.360 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -642.407967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.407967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607967 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -155.247 Base-Backbone interact. energy: 0.286 local terms energy: -231.580167 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1354.193163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.193163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.593163 (E_RNA) where: Base-Base interactions energy: -909.656 where: short stacking energy: -389.966 Base-Backbone interact. energy: -0.850 local terms energy: -440.086714 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -82.658 flat angles C4'-P-C4' energy: -100.526 flat angles P-C4'-P energy: -67.168 tors. eta vs tors. theta energy: -113.531 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1334.895816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.895816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.495816 (E_RNA) where: Base-Base interactions energy: -901.548 where: short stacking energy: -375.143 Base-Backbone interact. energy: 0.232 local terms energy: -410.179595 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -68.552 flat angles C4'-P-C4' energy: -94.617 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -116.363 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1270.211841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.211841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.811841 (E_RNA) where: Base-Base interactions energy: -844.314 where: short stacking energy: -368.732 Base-Backbone interact. energy: -1.204 local terms energy: -410.294268 where: bonds (distance) C4'-P energy: -77.410 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -56.776 tors. eta vs tors. theta energy: -113.602 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1224.439715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.439715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.239715 (E_RNA) where: Base-Base interactions energy: -767.540 where: short stacking energy: -316.776 Base-Backbone interact. energy: -2.029 local terms energy: -375.670781 where: bonds (distance) C4'-P energy: -79.814 bonds (distance) P-C4' energy: -79.244 flat angles C4'-P-C4' energy: -82.308 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1113.639645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.639645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.639645 (E_RNA) where: Base-Base interactions energy: -734.098 where: short stacking energy: -316.120 Base-Backbone interact. energy: -0.834 local terms energy: -378.707955 where: bonds (distance) C4'-P energy: -67.807 bonds (distance) P-C4' energy: -84.493 flat angles C4'-P-C4' energy: -83.618 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -86.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1092.386049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.386049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.386049 (E_RNA) where: Base-Base interactions energy: -746.952 where: short stacking energy: -327.097 Base-Backbone interact. energy: 1.413 local terms energy: -346.847597 where: bonds (distance) C4'-P energy: -68.870 bonds (distance) P-C4' energy: -66.599 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -888.067590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.067590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.267590 (E_RNA) where: Base-Base interactions energy: -558.115 where: short stacking energy: -262.385 Base-Backbone interact. energy: -0.258 local terms energy: -327.894896 where: bonds (distance) C4'-P energy: -72.828 bonds (distance) P-C4' energy: -75.893 flat angles C4'-P-C4' energy: -77.034 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -69.054 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -916.866508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.866508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.466508 (E_RNA) where: Base-Base interactions energy: -545.303 where: short stacking energy: -241.497 Base-Backbone interact. energy: -2.396 local terms energy: -318.767314 where: bonds (distance) C4'-P energy: -77.298 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -71.073 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -768.247573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.247573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.247573 (E_RNA) where: Base-Base interactions energy: -481.598 where: short stacking energy: -219.289 Base-Backbone interact. energy: -0.454 local terms energy: -286.195769 where: bonds (distance) C4'-P energy: -65.667 bonds (distance) P-C4' energy: -80.405 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -623.585305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.585305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985305 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -171.788 Base-Backbone interact. energy: -1.804 local terms energy: -248.444881 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -73.063 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1378.389704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.389704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.589704 (E_RNA) where: Base-Base interactions energy: -914.646 where: short stacking energy: -407.864 Base-Backbone interact. energy: -2.519 local terms energy: -441.424772 where: bonds (distance) C4'-P energy: -77.982 bonds (distance) P-C4' energy: -78.662 flat angles C4'-P-C4' energy: -90.703 flat angles P-C4'-P energy: -69.100 tors. eta vs tors. theta energy: -124.978 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1351.922306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.922306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.722306 (E_RNA) where: Base-Base interactions energy: -897.656 where: short stacking energy: -392.516 Base-Backbone interact. energy: -1.445 local terms energy: -445.621454 where: bonds (distance) C4'-P energy: -76.783 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -95.070 flat angles P-C4'-P energy: -66.929 tors. eta vs tors. theta energy: -122.102 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1313.813882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.813882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.213882 (E_RNA) where: Base-Base interactions energy: -826.807 where: short stacking energy: -354.206 Base-Backbone interact. energy: -0.956 local terms energy: -401.450193 where: bonds (distance) C4'-P energy: -73.160 bonds (distance) P-C4' energy: -83.655 flat angles C4'-P-C4' energy: -80.822 flat angles P-C4'-P energy: -58.197 tors. eta vs tors. theta energy: -105.616 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1217.002991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.002991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.602991 (E_RNA) where: Base-Base interactions energy: -820.705 where: short stacking energy: -345.456 Base-Backbone interact. energy: 2.164 local terms energy: -384.062222 where: bonds (distance) C4'-P energy: -78.880 bonds (distance) P-C4' energy: -71.339 flat angles C4'-P-C4' energy: -82.150 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -100.939 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1100.601283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.601283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.601283 (E_RNA) where: Base-Base interactions energy: -734.697 where: short stacking energy: -317.798 Base-Backbone interact. energy: -1.264 local terms energy: -364.640269 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -79.718 flat angles C4'-P-C4' energy: -80.947 flat angles P-C4'-P energy: -60.768 tors. eta vs tors. theta energy: -83.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1076.603940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.603940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.603940 (E_RNA) where: Base-Base interactions energy: -725.884 where: short stacking energy: -285.879 Base-Backbone interact. energy: -3.090 local terms energy: -347.629732 where: bonds (distance) C4'-P energy: -70.599 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -76.418 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -951.063411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.063411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.463411 (E_RNA) where: Base-Base interactions energy: -557.117 where: short stacking energy: -251.328 Base-Backbone interact. energy: -0.959 local terms energy: -326.388331 where: bonds (distance) C4'-P energy: -66.841 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -858.283666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.283666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.883666 (E_RNA) where: Base-Base interactions energy: -548.315 where: short stacking energy: -241.299 Base-Backbone interact. energy: -1.507 local terms energy: -303.061565 where: bonds (distance) C4'-P energy: -67.883 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -741.669272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.669272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.669272 (E_RNA) where: Base-Base interactions energy: -474.277 where: short stacking energy: -212.944 Base-Backbone interact. energy: -2.304 local terms energy: -265.088433 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -64.503 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -649.057362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.057362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.057362 (E_RNA) where: Base-Base interactions energy: -352.889 where: short stacking energy: -170.237 Base-Backbone interact. energy: 0.176 local terms energy: -260.344570 where: bonds (distance) C4'-P energy: -69.726 bonds (distance) P-C4' energy: -73.435 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1372.997784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.997784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.997784 (E_RNA) where: Base-Base interactions energy: -919.594 where: short stacking energy: -408.791 Base-Backbone interact. energy: -2.927 local terms energy: -423.476610 where: bonds (distance) C4'-P energy: -88.373 bonds (distance) P-C4' energy: -77.651 flat angles C4'-P-C4' energy: -86.066 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -119.208 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1311.135479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.135479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.735479 (E_RNA) where: Base-Base interactions energy: -906.386 where: short stacking energy: -384.020 Base-Backbone interact. energy: -3.465 local terms energy: -395.885164 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -81.554 flat angles C4'-P-C4' energy: -88.346 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -109.281 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1294.747427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.747427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.147427 (E_RNA) where: Base-Base interactions energy: -823.196 where: short stacking energy: -367.415 Base-Backbone interact. energy: -1.142 local terms energy: -394.809391 where: bonds (distance) C4'-P energy: -80.436 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -88.628 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -104.597 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1184.103995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.503995 (E_RNA) where: Base-Base interactions energy: -791.558 where: short stacking energy: -360.135 Base-Backbone interact. energy: -0.966 local terms energy: -378.980164 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -83.187 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -102.898 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1120.978826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.978826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.178826 (E_RNA) where: Base-Base interactions energy: -734.470 where: short stacking energy: -338.928 Base-Backbone interact. energy: -2.768 local terms energy: -381.941314 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -67.503 flat angles C4'-P-C4' energy: -89.782 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -107.886 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1030.007024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.007024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.007024 (E_RNA) where: Base-Base interactions energy: -682.690 where: short stacking energy: -279.391 Base-Backbone interact. energy: -2.359 local terms energy: -344.957403 where: bonds (distance) C4'-P energy: -61.932 bonds (distance) P-C4' energy: -82.016 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -52.268 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -970.151446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.151446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.951446 (E_RNA) where: Base-Base interactions energy: -582.620 where: short stacking energy: -273.751 Base-Backbone interact. energy: -3.242 local terms energy: -314.089297 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -70.812 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -835.968659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.968659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.968659 (E_RNA) where: Base-Base interactions energy: -535.778 where: short stacking energy: -242.247 Base-Backbone interact. energy: -1.334 local terms energy: -298.856051 where: bonds (distance) C4'-P energy: -75.251 bonds (distance) P-C4' energy: -77.879 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -707.545684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.545684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.545684 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -202.093 Base-Backbone interact. energy: 0.158 local terms energy: -275.890732 where: bonds (distance) C4'-P energy: -67.455 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -68.694 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -656.892904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.892904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.092904 (E_RNA) where: Base-Base interactions energy: -347.880 where: short stacking energy: -169.761 Base-Backbone interact. energy: 6.747 local terms energy: -268.960103 where: bonds (distance) C4'-P energy: -67.833 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1366.317094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.317094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.117094 (E_RNA) where: Base-Base interactions energy: -938.384 where: short stacking energy: -407.359 Base-Backbone interact. energy: 1.341 local terms energy: -422.074103 where: bonds (distance) C4'-P energy: -75.178 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -87.390 flat angles P-C4'-P energy: -68.923 tors. eta vs tors. theta energy: -114.555 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1340.885029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.885029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.685029 (E_RNA) where: Base-Base interactions energy: -884.170 where: short stacking energy: -368.418 Base-Backbone interact. energy: -1.707 local terms energy: -429.807594 where: bonds (distance) C4'-P energy: -92.896 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -92.342 flat angles P-C4'-P energy: -62.662 tors. eta vs tors. theta energy: -109.256 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1278.895947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.895947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.695947 (E_RNA) where: Base-Base interactions energy: -784.688 where: short stacking energy: -355.612 Base-Backbone interact. energy: -2.881 local terms energy: -412.126747 where: bonds (distance) C4'-P energy: -80.134 bonds (distance) P-C4' energy: -80.156 flat angles C4'-P-C4' energy: -81.799 flat angles P-C4'-P energy: -61.891 tors. eta vs tors. theta energy: -108.147 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1160.811436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.811436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.011436 (E_RNA) where: Base-Base interactions energy: -779.512 where: short stacking energy: -350.430 Base-Backbone interact. energy: -4.414 local terms energy: -366.086095 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -79.234 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -102.026 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1110.285885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.285885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.485885 (E_RNA) where: Base-Base interactions energy: -726.067 where: short stacking energy: -330.563 Base-Backbone interact. energy: -1.285 local terms energy: -381.133936 where: bonds (distance) C4'-P energy: -79.260 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -87.963 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -94.139 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: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1038.670211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.670211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.670211 (E_RNA) where: Base-Base interactions energy: -697.675 where: short stacking energy: -279.464 Base-Backbone interact. energy: -0.608 local terms energy: -340.387259 where: bonds (distance) C4'-P energy: -64.417 bonds (distance) P-C4' energy: -79.943 flat angles C4'-P-C4' energy: -81.497 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -961.649613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.649613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.449613 (E_RNA) where: Base-Base interactions energy: -559.628 where: short stacking energy: -242.730 Base-Backbone interact. energy: -0.492 local terms energy: -322.329392 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -73.787 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -826.734855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.734855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.134855 (E_RNA) where: Base-Base interactions energy: -522.566 where: short stacking energy: -243.212 Base-Backbone interact. energy: -1.099 local terms energy: -299.469035 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -74.839 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -771.842836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.842836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.642836 (E_RNA) where: Base-Base interactions energy: -486.257 where: short stacking energy: -222.581 Base-Backbone interact. energy: -0.792 local terms energy: -268.594439 where: bonds (distance) C4'-P energy: -73.801 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -688.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.412250 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -186.063 Base-Backbone interact. energy: 0.894 local terms energy: -267.742321 where: bonds (distance) C4'-P energy: -69.517 bonds (distance) P-C4' energy: -83.188 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1361.562639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.562639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.362639 (E_RNA) where: Base-Base interactions energy: -929.469 where: short stacking energy: -409.164 Base-Backbone interact. energy: -3.575 local terms energy: -421.318238 where: bonds (distance) C4'-P energy: -68.272 bonds (distance) P-C4' energy: -79.340 flat angles C4'-P-C4' energy: -88.078 flat angles P-C4'-P energy: -64.651 tors. eta vs tors. theta energy: -120.977 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1334.111376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.111376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.711376 (E_RNA) where: Base-Base interactions energy: -890.379 where: short stacking energy: -384.322 Base-Backbone interact. energy: -0.479 local terms energy: -419.853400 where: bonds (distance) C4'-P energy: -75.476 bonds (distance) P-C4' energy: -83.896 flat angles C4'-P-C4' energy: -90.320 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -113.156 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1281.885087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.885087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.285087 (E_RNA) where: Base-Base interactions energy: -807.226 where: short stacking energy: -350.726 Base-Backbone interact. energy: -3.747 local terms energy: -395.311983 where: bonds (distance) C4'-P energy: -81.900 bonds (distance) P-C4' energy: -77.137 flat angles C4'-P-C4' energy: -92.658 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -92.944 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1197.463636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.463636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.863636 (E_RNA) where: Base-Base interactions energy: -795.769 where: short stacking energy: -347.270 Base-Backbone interact. energy: -2.197 local terms energy: -386.897495 where: bonds (distance) C4'-P energy: -75.391 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -84.105 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -97.311 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1094.796880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.796880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.196880 (E_RNA) where: Base-Base interactions energy: -707.781 where: short stacking energy: -320.196 Base-Backbone interact. energy: -1.261 local terms energy: -373.154902 where: bonds (distance) C4'-P energy: -74.464 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -83.399 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -997.600162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.600162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.200162 (E_RNA) where: Base-Base interactions energy: -572.624 where: short stacking energy: -271.559 Base-Backbone interact. energy: 0.153 local terms energy: -347.728357 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -985.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.957932 (E_RNA) where: Base-Base interactions energy: -676.187 where: short stacking energy: -268.830 Base-Backbone interact. energy: 0.633 local terms energy: -310.404338 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -76.287 flat angles C4'-P-C4' energy: -76.524 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -810.886938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.886938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.886938 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -233.101 Base-Backbone interact. energy: -0.367 local terms energy: -313.763187 where: bonds (distance) C4'-P energy: -61.933 bonds (distance) P-C4' energy: -75.968 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -772.779064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.779064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.179064 (E_RNA) where: Base-Base interactions energy: -502.100 where: short stacking energy: -210.532 Base-Backbone interact. energy: 1.155 local terms energy: -268.234593 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -76.405 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -765.625042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.625042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.825042 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -202.438 Base-Backbone interact. energy: -0.424 local terms energy: -273.829325 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -70.635 flat angles C4'-P-C4' energy: -75.370 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1371.841363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.841363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.041363 (E_RNA) where: Base-Base interactions energy: -898.668 where: short stacking energy: -399.171 Base-Backbone interact. energy: -2.692 local terms energy: -459.681033 where: bonds (distance) C4'-P energy: -88.985 bonds (distance) P-C4' energy: -91.424 flat angles C4'-P-C4' energy: -98.761 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -125.911 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1345.272776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.272776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.872776 (E_RNA) where: Base-Base interactions energy: -863.021 where: short stacking energy: -369.926 Base-Backbone interact. energy: -2.268 local terms energy: -447.583731 where: bonds (distance) C4'-P energy: -87.278 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -99.831 flat angles P-C4'-P energy: -67.323 tors. eta vs tors. theta energy: -115.444 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1295.735777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.735777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.135777 (E_RNA) where: Base-Base interactions energy: -816.230 where: short stacking energy: -350.497 Base-Backbone interact. energy: -1.334 local terms energy: -402.571786 where: bonds (distance) C4'-P energy: -80.119 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -92.201 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -101.702 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1183.833032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.833032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.233032 (E_RNA) where: Base-Base interactions energy: -773.090 where: short stacking energy: -325.657 Base-Backbone interact. energy: 1.595 local terms energy: -399.737452 where: bonds (distance) C4'-P energy: -74.397 bonds (distance) P-C4' energy: -77.000 flat angles C4'-P-C4' energy: -86.715 flat angles P-C4'-P energy: -61.293 tors. eta vs tors. theta energy: -100.332 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1026.421810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.421810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.621810 (E_RNA) where: Base-Base interactions energy: -677.756 where: short stacking energy: -313.488 Base-Backbone interact. energy: -0.952 local terms energy: -345.913677 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -78.260 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -89.779 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1044.139503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.139503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.539503 (E_RNA) where: Base-Base interactions energy: -627.751 where: short stacking energy: -297.336 Base-Backbone interact. energy: -0.306 local terms energy: -340.482271 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -77.186 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -70.630 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1041.723600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.723600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.723600 (E_RNA) where: Base-Base interactions energy: -700.171 where: short stacking energy: -298.009 Base-Backbone interact. energy: -1.085 local terms energy: -340.467669 where: bonds (distance) C4'-P energy: -66.646 bonds (distance) P-C4' energy: -71.006 flat angles C4'-P-C4' energy: -72.475 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -81.070 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -820.934233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.934233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.934233 (E_RNA) where: Base-Base interactions energy: -530.690 where: short stacking energy: -249.303 Base-Backbone interact. energy: 1.175 local terms energy: -291.418644 where: bonds (distance) C4'-P energy: -67.776 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -826.525703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.525703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.525703 (E_RNA) where: Base-Base interactions energy: -460.682 where: short stacking energy: -197.495 Base-Backbone interact. energy: -1.094 local terms energy: -301.748760 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -73.096 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -731.741830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.741830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.741830 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -211.767 Base-Backbone interact. energy: 2.841 local terms energy: -284.929439 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -72.974 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1361.925132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.925132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.925132 (E_RNA) where: Base-Base interactions energy: -913.867 where: short stacking energy: -406.194 Base-Backbone interact. energy: -1.397 local terms energy: -437.660751 where: bonds (distance) C4'-P energy: -82.209 bonds (distance) P-C4' energy: -74.759 flat angles C4'-P-C4' energy: -92.005 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -132.481 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1320.626962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.626962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.626962 (E_RNA) where: Base-Base interactions energy: -881.827 where: short stacking energy: -366.769 Base-Backbone interact. energy: -1.417 local terms energy: -410.382328 where: bonds (distance) C4'-P energy: -78.516 bonds (distance) P-C4' energy: -82.260 flat angles C4'-P-C4' energy: -86.020 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -112.255 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1331.722231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.722231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.122231 (E_RNA) where: Base-Base interactions energy: -845.132 where: short stacking energy: -348.116 Base-Backbone interact. energy: 0.232 local terms energy: -411.221967 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -78.186 flat angles C4'-P-C4' energy: -91.447 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -100.992 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1229.959951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.959951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.559951 (E_RNA) where: Base-Base interactions energy: -835.251 where: short stacking energy: -379.975 Base-Backbone interact. energy: 0.621 local terms energy: -380.930283 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -79.600 flat angles C4'-P-C4' energy: -81.390 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -111.350 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1002.154805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.154805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.154805 (E_RNA) where: Base-Base interactions energy: -643.461 where: short stacking energy: -276.844 Base-Backbone interact. energy: -1.472 local terms energy: -348.221847 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -76.431 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1067.081518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.081518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.281518 (E_RNA) where: Base-Base interactions energy: -664.054 where: short stacking energy: -289.013 Base-Backbone interact. energy: -0.257 local terms energy: -319.970302 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -77.781 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1064.479051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.479051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.479051 (E_RNA) where: Base-Base interactions energy: -727.626 where: short stacking energy: -321.265 Base-Backbone interact. energy: 0.931 local terms energy: -337.784221 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -69.044 flat angles C4'-P-C4' energy: -79.021 flat angles P-C4'-P energy: -56.907 tors. eta vs tors. theta energy: -72.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -853.043308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.043308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.843308 (E_RNA) where: Base-Base interactions energy: -465.618 where: short stacking energy: -223.377 Base-Backbone interact. energy: 0.758 local terms energy: -299.983910 where: bonds (distance) C4'-P energy: -79.675 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -779.565631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.565631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.765631 (E_RNA) where: Base-Base interactions energy: -480.415 where: short stacking energy: -222.573 Base-Backbone interact. energy: -0.240 local terms energy: -297.110325 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -69.706 flat angles C4'-P-C4' energy: -80.264 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -42.639 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -753.759070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.759070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.359070 (E_RNA) where: Base-Base interactions energy: -484.710 where: short stacking energy: -216.563 Base-Backbone interact. energy: -1.591 local terms energy: -262.058253 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1368.377462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.377462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.577462 (E_RNA) where: Base-Base interactions energy: -928.146 where: short stacking energy: -406.460 Base-Backbone interact. energy: -3.618 local terms energy: -425.813272 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -85.421 flat angles C4'-P-C4' energy: -88.691 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -128.921 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1344.953439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.953439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.353439 (E_RNA) where: Base-Base interactions energy: -926.562 where: short stacking energy: -382.170 Base-Backbone interact. energy: 2.828 local terms energy: -399.618927 where: bonds (distance) C4'-P energy: -68.494 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -87.759 flat angles P-C4'-P energy: -53.622 tors. eta vs tors. theta energy: -118.248 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1332.306486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.306486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.706486 (E_RNA) where: Base-Base interactions energy: -846.054 where: short stacking energy: -365.569 Base-Backbone interact. energy: -3.136 local terms energy: -407.516066 where: bonds (distance) C4'-P energy: -79.050 bonds (distance) P-C4' energy: -84.908 flat angles C4'-P-C4' energy: -88.809 flat angles P-C4'-P energy: -51.964 tors. eta vs tors. theta energy: -102.785 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1190.544605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.544605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.344605 (E_RNA) where: Base-Base interactions energy: -803.104 where: short stacking energy: -358.097 Base-Backbone interact. energy: -0.596 local terms energy: -370.644489 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -75.041 flat angles C4'-P-C4' energy: -86.538 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -103.132 Dist. restrs. and SS energy: -16.200 (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: 22 Temperature: 1.100000 Total energy: -1165.904703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.904703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.904703 (E_RNA) where: Base-Base interactions energy: -710.832 where: short stacking energy: -334.386 Base-Backbone interact. energy: -1.452 local terms energy: -363.621078 where: bonds (distance) C4'-P energy: -65.990 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -88.535 flat angles P-C4'-P energy: -61.265 tors. eta vs tors. theta energy: -76.214 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1028.007490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.007490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.407490 (E_RNA) where: Base-Base interactions energy: -664.364 where: short stacking energy: -306.097 Base-Backbone interact. energy: -3.413 local terms energy: -347.630754 where: bonds (distance) C4'-P energy: -72.952 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -86.392 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -82.206 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1001.766395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.766395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.766395 (E_RNA) where: Base-Base interactions energy: -669.399 where: short stacking energy: -297.038 Base-Backbone interact. energy: -0.746 local terms energy: -331.621548 where: bonds (distance) C4'-P energy: -76.713 bonds (distance) P-C4' energy: -71.431 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -834.420391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.420391 (E_RNA) where: Base-Base interactions energy: -471.671 where: short stacking energy: -225.646 Base-Backbone interact. energy: -0.435 local terms energy: -281.314662 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -74.375 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -776.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.419921 (E_RNA) where: Base-Base interactions energy: -474.446 where: short stacking energy: -190.952 Base-Backbone interact. energy: -0.121 local terms energy: -285.852791 where: bonds (distance) C4'-P energy: -73.971 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -731.722931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.722931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.722931 (E_RNA) where: Base-Base interactions energy: -463.689 where: short stacking energy: -193.696 Base-Backbone interact. energy: -0.738 local terms energy: -258.295592 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -62.231 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1381.690054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.690054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.090054 (E_RNA) where: Base-Base interactions energy: -918.404 where: short stacking energy: -396.826 Base-Backbone interact. energy: -3.634 local terms energy: -447.052190 where: bonds (distance) C4'-P energy: -83.887 bonds (distance) P-C4' energy: -86.894 flat angles C4'-P-C4' energy: -93.644 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -129.520 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1342.641867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.641867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.641867 (E_RNA) where: Base-Base interactions energy: -912.946 where: short stacking energy: -393.262 Base-Backbone interact. energy: 1.145 local terms energy: -403.840664 where: bonds (distance) C4'-P energy: -78.241 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -91.264 flat angles P-C4'-P energy: -54.164 tors. eta vs tors. theta energy: -110.270 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1314.666124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.666124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.066124 (E_RNA) where: Base-Base interactions energy: -836.221 where: short stacking energy: -360.789 Base-Backbone interact. energy: -1.573 local terms energy: -401.272510 where: bonds (distance) C4'-P energy: -80.579 bonds (distance) P-C4' energy: -70.629 flat angles C4'-P-C4' energy: -81.675 flat angles P-C4'-P energy: -67.936 tors. eta vs tors. theta energy: -100.453 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1235.586267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.586267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.186267 (E_RNA) where: Base-Base interactions energy: -817.439 where: short stacking energy: -347.408 Base-Backbone interact. energy: -1.669 local terms energy: -402.079047 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -83.775 flat angles C4'-P-C4' energy: -89.709 flat angles P-C4'-P energy: -54.451 tors. eta vs tors. theta energy: -96.568 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1177.051792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.051792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.851792 (E_RNA) where: Base-Base interactions energy: -706.354 where: short stacking energy: -325.443 Base-Backbone interact. energy: -1.869 local terms energy: -371.629223 where: bonds (distance) C4'-P energy: -73.911 bonds (distance) P-C4' energy: -81.494 flat angles C4'-P-C4' energy: -77.115 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1024.843661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.843661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.843661 (E_RNA) where: Base-Base interactions energy: -667.906 where: short stacking energy: -293.984 Base-Backbone interact. energy: -4.934 local terms energy: -343.003606 where: bonds (distance) C4'-P energy: -65.292 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -78.426 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -81.435 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -989.636262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.636262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.636262 (E_RNA) where: Base-Base interactions energy: -682.888 where: short stacking energy: -283.224 Base-Backbone interact. energy: -0.785 local terms energy: -305.962889 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -69.547 flat angles P-C4'-P energy: -50.646 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -904.402266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.402266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.602266 (E_RNA) where: Base-Base interactions energy: -512.465 where: short stacking energy: -230.308 Base-Backbone interact. energy: -1.790 local terms energy: -298.347376 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -76.025 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -820.251433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.251433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.651433 (E_RNA) where: Base-Base interactions energy: -489.767 where: short stacking energy: -207.244 Base-Backbone interact. energy: -0.448 local terms energy: -290.436457 where: bonds (distance) C4'-P energy: -72.411 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -719.954901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.954901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.154901 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -197.986 Base-Backbone interact. energy: -1.096 local terms energy: -255.527540 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -79.002 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1380.143860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.143860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.343860 (E_RNA) where: Base-Base interactions energy: -921.004 where: short stacking energy: -397.932 Base-Backbone interact. energy: 0.389 local terms energy: -448.728868 where: bonds (distance) C4'-P energy: -81.792 bonds (distance) P-C4' energy: -77.988 flat angles C4'-P-C4' energy: -96.872 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -130.326 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1349.614691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.614691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.814691 (E_RNA) where: Base-Base interactions energy: -911.255 where: short stacking energy: -387.755 Base-Backbone interact. energy: -3.271 local terms energy: -406.289053 where: bonds (distance) C4'-P energy: -76.676 bonds (distance) P-C4' energy: -78.255 flat angles C4'-P-C4' energy: -82.412 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -114.414 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1346.100924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.100924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.500924 (E_RNA) where: Base-Base interactions energy: -868.473 where: short stacking energy: -363.310 Base-Backbone interact. energy: 2.662 local terms energy: -413.690473 where: bonds (distance) C4'-P energy: -83.939 bonds (distance) P-C4' energy: -78.830 flat angles C4'-P-C4' energy: -80.834 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -111.038 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1249.474348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.474348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.074348 (E_RNA) where: Base-Base interactions energy: -837.818 where: short stacking energy: -358.044 Base-Backbone interact. energy: -1.665 local terms energy: -395.590918 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -92.528 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -110.425 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1152.760338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.760338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.360338 (E_RNA) where: Base-Base interactions energy: -714.594 where: short stacking energy: -310.519 Base-Backbone interact. energy: -1.315 local terms energy: -341.451432 where: bonds (distance) C4'-P energy: -64.618 bonds (distance) P-C4' energy: -73.051 flat angles C4'-P-C4' energy: -72.718 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1011.146388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.146388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.346388 (E_RNA) where: Base-Base interactions energy: -652.707 where: short stacking energy: -321.514 Base-Backbone interact. energy: -0.077 local terms energy: -347.562140 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -71.245 flat angles C4'-P-C4' energy: -76.741 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -83.446 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1088.360488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.360488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.560488 (E_RNA) where: Base-Base interactions energy: -725.015 where: short stacking energy: -304.796 Base-Backbone interact. energy: -0.234 local terms energy: -343.312073 where: bonds (distance) C4'-P energy: -72.338 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -85.570 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -915.097631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.097631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.297631 (E_RNA) where: Base-Base interactions energy: -514.332 where: short stacking energy: -228.760 Base-Backbone interact. energy: -1.938 local terms energy: -298.027175 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -74.744 flat angles C4'-P-C4' energy: -65.516 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -885.797509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.797509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.597509 (E_RNA) where: Base-Base interactions energy: -520.521 where: short stacking energy: -222.571 Base-Backbone interact. energy: -1.884 local terms energy: -311.193015 where: bonds (distance) C4'-P energy: -66.765 bonds (distance) P-C4' energy: -72.811 flat angles C4'-P-C4' energy: -79.453 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -639.284123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.284123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.684123 (E_RNA) where: Base-Base interactions energy: -366.087 where: short stacking energy: -195.263 Base-Backbone interact. energy: -0.935 local terms energy: -250.661601 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1362.333021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.333021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.533021 (E_RNA) where: Base-Base interactions energy: -914.331 where: short stacking energy: -392.769 Base-Backbone interact. energy: -3.785 local terms energy: -433.416243 where: bonds (distance) C4'-P energy: -82.399 bonds (distance) P-C4' energy: -81.537 flat angles C4'-P-C4' energy: -88.226 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -124.448 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1380.698003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.698003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.098003 (E_RNA) where: Base-Base interactions energy: -873.524 where: short stacking energy: -395.146 Base-Backbone interact. energy: -2.475 local terms energy: -429.098824 where: bonds (distance) C4'-P energy: -76.252 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -90.988 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -113.918 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1318.777429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.777429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.177429 (E_RNA) where: Base-Base interactions energy: -870.188 where: short stacking energy: -366.027 Base-Backbone interact. energy: -2.722 local terms energy: -415.267930 where: bonds (distance) C4'-P energy: -78.504 bonds (distance) P-C4' energy: -79.143 flat angles C4'-P-C4' energy: -83.515 flat angles P-C4'-P energy: -60.690 tors. eta vs tors. theta energy: -113.417 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1226.933014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.933014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.533014 (E_RNA) where: Base-Base interactions energy: -750.929 where: short stacking energy: -347.942 Base-Backbone interact. energy: -1.057 local terms energy: -379.546031 where: bonds (distance) C4'-P energy: -70.298 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -78.298 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -97.168 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1218.972869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.972869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.572869 (E_RNA) where: Base-Base interactions energy: -808.050 where: short stacking energy: -338.252 Base-Backbone interact. energy: -1.445 local terms energy: -395.077860 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -74.224 flat angles C4'-P-C4' energy: -89.913 flat angles P-C4'-P energy: -61.879 tors. eta vs tors. theta energy: -105.069 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1001.864742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.864742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.064742 (E_RNA) where: Base-Base interactions energy: -625.313 where: short stacking energy: -268.321 Base-Backbone interact. energy: -1.188 local terms energy: -364.564469 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -82.399 flat angles C4'-P-C4' energy: -85.472 flat angles P-C4'-P energy: -58.732 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1081.496586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.496586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.496586 (E_RNA) where: Base-Base interactions energy: -737.144 where: short stacking energy: -303.855 Base-Backbone interact. energy: -0.538 local terms energy: -316.814613 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -981.078131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.078131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.678131 (E_RNA) where: Base-Base interactions energy: -555.130 where: short stacking energy: -248.286 Base-Backbone interact. energy: -2.456 local terms energy: -310.092226 where: bonds (distance) C4'-P energy: -72.542 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -67.964 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -916.524155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.524155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.724155 (E_RNA) where: Base-Base interactions energy: -556.471 where: short stacking energy: -244.552 Base-Backbone interact. energy: 3.817 local terms energy: -290.070100 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -658.019023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.019023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.219023 (E_RNA) where: Base-Base interactions energy: -387.661 where: short stacking energy: -158.683 Base-Backbone interact. energy: -2.636 local terms energy: -247.921902 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1418.785135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.785135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.985135 (E_RNA) where: Base-Base interactions energy: -918.344 where: short stacking energy: -399.230 Base-Backbone interact. energy: -6.123 local terms energy: -420.518764 where: bonds (distance) C4'-P energy: -83.612 bonds (distance) P-C4' energy: -74.108 flat angles C4'-P-C4' energy: -92.537 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -112.072 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1311.157725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.157725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.357725 (E_RNA) where: Base-Base interactions energy: -887.678 where: short stacking energy: -367.959 Base-Backbone interact. energy: -2.660 local terms energy: -410.019601 where: bonds (distance) C4'-P energy: -85.900 bonds (distance) P-C4' energy: -78.592 flat angles C4'-P-C4' energy: -75.088 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -118.387 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1272.429670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.429670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.029670 (E_RNA) where: Base-Base interactions energy: -777.539 where: short stacking energy: -350.431 Base-Backbone interact. energy: -3.697 local terms energy: -395.793877 where: bonds (distance) C4'-P energy: -86.129 bonds (distance) P-C4' energy: -67.592 flat angles C4'-P-C4' energy: -85.846 flat angles P-C4'-P energy: -62.416 tors. eta vs tors. theta energy: -93.811 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1276.218252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.218252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.618252 (E_RNA) where: Base-Base interactions energy: -853.764 where: short stacking energy: -366.305 Base-Backbone interact. energy: -3.729 local terms energy: -388.125416 where: bonds (distance) C4'-P energy: -72.099 bonds (distance) P-C4' energy: -79.861 flat angles C4'-P-C4' energy: -86.232 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -109.256 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1142.593164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.593164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.793164 (E_RNA) where: Base-Base interactions energy: -750.482 where: short stacking energy: -316.592 Base-Backbone interact. energy: -0.752 local terms energy: -380.558937 where: bonds (distance) C4'-P energy: -76.447 bonds (distance) P-C4' energy: -72.079 flat angles C4'-P-C4' energy: -81.897 flat angles P-C4'-P energy: -58.122 tors. eta vs tors. theta energy: -92.014 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -994.165614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.165614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.365614 (E_RNA) where: Base-Base interactions energy: -625.533 where: short stacking energy: -284.913 Base-Backbone interact. energy: -0.657 local terms energy: -357.175976 where: bonds (distance) C4'-P energy: -73.122 bonds (distance) P-C4' energy: -79.032 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -57.291 tors. eta vs tors. theta energy: -85.538 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1085.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.905957 (E_RNA) where: Base-Base interactions energy: -715.774 where: short stacking energy: -294.322 Base-Backbone interact. energy: 1.807 local terms energy: -336.939202 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -70.771 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -80.035 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1049.630460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.630460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.830460 (E_RNA) where: Base-Base interactions energy: -607.411 where: short stacking energy: -274.420 Base-Backbone interact. energy: -3.212 local terms energy: -320.206768 where: bonds (distance) C4'-P energy: -64.198 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -77.729 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -940.934792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.934792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.734792 (E_RNA) where: Base-Base interactions energy: -580.081 where: short stacking energy: -238.868 Base-Backbone interact. energy: 0.866 local terms energy: -282.519422 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -74.280 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -647.658337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.658337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.258337 (E_RNA) where: Base-Base interactions energy: -364.192 where: short stacking energy: -175.061 Base-Backbone interact. energy: -2.413 local terms energy: -266.652465 where: bonds (distance) C4'-P energy: -73.806 bonds (distance) P-C4' energy: -67.485 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1432.923419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.923419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.323419 (E_RNA) where: Base-Base interactions energy: -916.670 where: short stacking energy: -387.667 Base-Backbone interact. energy: 0.336 local terms energy: -431.989383 where: bonds (distance) C4'-P energy: -74.672 bonds (distance) P-C4' energy: -80.554 flat angles C4'-P-C4' energy: -99.151 flat angles P-C4'-P energy: -60.827 tors. eta vs tors. theta energy: -116.785 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1289.477121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.477121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.477121 (E_RNA) where: Base-Base interactions energy: -863.433 where: short stacking energy: -354.079 Base-Backbone interact. energy: -2.418 local terms energy: -414.625276 where: bonds (distance) C4'-P energy: -84.363 bonds (distance) P-C4' energy: -75.205 flat angles C4'-P-C4' energy: -91.656 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -109.296 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1276.607196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.607196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.407196 (E_RNA) where: Base-Base interactions energy: -786.405 where: short stacking energy: -374.539 Base-Backbone interact. energy: -2.446 local terms energy: -390.556068 where: bonds (distance) C4'-P energy: -77.607 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -87.274 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -101.544 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1252.062897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.062897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.462897 (E_RNA) where: Base-Base interactions energy: -832.861 where: short stacking energy: -360.314 Base-Backbone interact. energy: 6.009 local terms energy: -394.610456 where: bonds (distance) C4'-P energy: -77.465 bonds (distance) P-C4' energy: -79.474 flat angles C4'-P-C4' energy: -86.555 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -100.438 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1164.459789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.459789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.459789 (E_RNA) where: Base-Base interactions energy: -760.462 where: short stacking energy: -328.910 Base-Backbone interact. energy: -4.215 local terms energy: -381.783081 where: bonds (distance) C4'-P energy: -79.970 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -76.804 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -103.381 Dist. restrs. and SS energy: -18.000 (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: 27 Temperature: 1.150000 Total energy: -1131.254040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.254040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.054040 (E_RNA) where: Base-Base interactions energy: -744.621 where: short stacking energy: -312.504 Base-Backbone interact. energy: -0.173 local terms energy: -352.259567 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -76.738 flat angles C4'-P-C4' energy: -74.543 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -927.842141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.842141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.842141 (E_RNA) where: Base-Base interactions energy: -581.124 where: short stacking energy: -260.009 Base-Backbone interact. energy: 0.249 local terms energy: -337.966681 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -81.728 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -997.753984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.753984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.953984 (E_RNA) where: Base-Base interactions energy: -592.254 where: short stacking energy: -257.019 Base-Backbone interact. energy: 0.858 local terms energy: -287.557729 where: bonds (distance) C4'-P energy: -65.440 bonds (distance) P-C4' energy: -74.840 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -942.940862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.940862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.340862 (E_RNA) where: Base-Base interactions energy: -579.981 where: short stacking energy: -243.246 Base-Backbone interact. energy: -3.088 local terms energy: -284.271457 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -694.990595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.990595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.590595 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -190.455 Base-Backbone interact. energy: 2.883 local terms energy: -280.601360 where: bonds (distance) C4'-P energy: -73.326 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1414.283271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.283271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.083271 (E_RNA) where: Base-Base interactions energy: -919.984 where: short stacking energy: -382.339 Base-Backbone interact. energy: -3.286 local terms energy: -411.813269 where: bonds (distance) C4'-P energy: -79.831 bonds (distance) P-C4' energy: -77.710 flat angles C4'-P-C4' energy: -88.559 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -112.541 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1295.999382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.999382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.999382 (E_RNA) where: Base-Base interactions energy: -865.000 where: short stacking energy: -372.370 Base-Backbone interact. energy: -2.225 local terms energy: -428.774191 where: bonds (distance) C4'-P energy: -82.421 bonds (distance) P-C4' energy: -84.716 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -62.319 tors. eta vs tors. theta energy: -116.460 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1260.772878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.772878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.772878 (E_RNA) where: Base-Base interactions energy: -783.338 where: short stacking energy: -358.385 Base-Backbone interact. energy: 1.706 local terms energy: -389.141621 where: bonds (distance) C4'-P energy: -83.292 bonds (distance) P-C4' energy: -81.707 flat angles C4'-P-C4' energy: -82.812 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -86.694 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1273.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.858049 (E_RNA) where: Base-Base interactions energy: -841.833 where: short stacking energy: -358.321 Base-Backbone interact. energy: 0.331 local terms energy: -405.355452 where: bonds (distance) C4'-P energy: -76.782 bonds (distance) P-C4' energy: -81.339 flat angles C4'-P-C4' energy: -88.387 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -100.995 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1161.479680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.479680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.279680 (E_RNA) where: Base-Base interactions energy: -767.063 where: short stacking energy: -330.534 Base-Backbone interact. energy: -1.148 local terms energy: -377.068798 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -71.265 flat angles C4'-P-C4' energy: -85.385 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -92.773 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1164.043887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.043887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.043887 (E_RNA) where: Base-Base interactions energy: -757.640 where: short stacking energy: -319.562 Base-Backbone interact. energy: -2.139 local terms energy: -359.265293 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -88.313 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -82.832 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1031.313401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.313401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.113401 (E_RNA) where: Base-Base interactions energy: -577.571 where: short stacking energy: -265.100 Base-Backbone interact. energy: -1.821 local terms energy: -336.721050 where: bonds (distance) C4'-P energy: -76.085 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -77.951 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -840.492190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.492190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.292190 (E_RNA) where: Base-Base interactions energy: -531.443 where: short stacking energy: -248.656 Base-Backbone interact. energy: 0.571 local terms energy: -302.420978 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -78.419 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -969.528790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.528790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.928790 (E_RNA) where: Base-Base interactions energy: -570.990 where: short stacking energy: -248.417 Base-Backbone interact. energy: 0.277 local terms energy: -323.215810 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -70.118 flat angles C4'-P-C4' energy: -72.240 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -688.888706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.888706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.688706 (E_RNA) where: Base-Base interactions energy: -384.140 where: short stacking energy: -178.375 Base-Backbone interact. energy: 1.163 local terms energy: -280.711318 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1420.660999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.660999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.860999 (E_RNA) where: Base-Base interactions energy: -898.870 where: short stacking energy: -390.154 Base-Backbone interact. energy: 0.018 local terms energy: -448.009779 where: bonds (distance) C4'-P energy: -84.896 bonds (distance) P-C4' energy: -95.319 flat angles C4'-P-C4' energy: -94.899 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -116.653 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1310.231900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.231900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.631900 (E_RNA) where: Base-Base interactions energy: -785.155 where: short stacking energy: -371.138 Base-Backbone interact. energy: -2.236 local terms energy: -429.240907 where: bonds (distance) C4'-P energy: -80.471 bonds (distance) P-C4' energy: -90.291 flat angles C4'-P-C4' energy: -92.673 flat angles P-C4'-P energy: -63.497 tors. eta vs tors. theta energy: -102.309 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1265.337557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.337557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.337557 (E_RNA) where: Base-Base interactions energy: -852.917 where: short stacking energy: -375.515 Base-Backbone interact. energy: -1.234 local terms energy: -411.186203 where: bonds (distance) C4'-P energy: -68.459 bonds (distance) P-C4' energy: -85.927 flat angles C4'-P-C4' energy: -85.113 flat angles P-C4'-P energy: -62.108 tors. eta vs tors. theta energy: -109.580 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1241.806355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.806355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.806355 (E_RNA) where: Base-Base interactions energy: -833.548 where: short stacking energy: -335.946 Base-Backbone interact. energy: 0.013 local terms energy: -381.270620 where: bonds (distance) C4'-P energy: -75.577 bonds (distance) P-C4' energy: -80.943 flat angles C4'-P-C4' energy: -74.009 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -102.954 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1175.691702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.691702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.691702 (E_RNA) where: Base-Base interactions energy: -786.641 where: short stacking energy: -348.984 Base-Backbone interact. energy: -1.374 local terms energy: -369.676402 where: bonds (distance) C4'-P energy: -74.518 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -84.967 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -100.788 Dist. restrs. and SS energy: -18.000 (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: 29 Temperature: 1.150000 Total energy: -1185.334141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.334141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.134141 (E_RNA) where: Base-Base interactions energy: -769.456 where: short stacking energy: -303.793 Base-Backbone interact. energy: -0.186 local terms energy: -354.492456 where: bonds (distance) C4'-P energy: -68.530 bonds (distance) P-C4' energy: -84.157 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1049.855229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.855229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.855229 (E_RNA) where: Base-Base interactions energy: -608.476 where: short stacking energy: -294.349 Base-Backbone interact. energy: -0.147 local terms energy: -324.231772 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -67.875 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -943.133180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.133180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.533180 (E_RNA) where: Base-Base interactions energy: -554.235 where: short stacking energy: -241.262 Base-Backbone interact. energy: -1.993 local terms energy: -311.305010 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -76.954 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -836.510663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.510663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.910663 (E_RNA) where: Base-Base interactions energy: -508.364 where: short stacking energy: -222.695 Base-Backbone interact. energy: -0.433 local terms energy: -315.113717 where: bonds (distance) C4'-P energy: -78.348 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -718.857014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.857014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.457014 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -181.630 Base-Backbone interact. energy: -1.542 local terms energy: -256.813823 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -70.001 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1435.098438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.098438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.898438 (E_RNA) where: Base-Base interactions energy: -913.406 where: short stacking energy: -387.601 Base-Backbone interact. energy: -3.616 local terms energy: -438.876075 where: bonds (distance) C4'-P energy: -83.461 bonds (distance) P-C4' energy: -92.875 flat angles C4'-P-C4' energy: -86.296 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -116.358 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1326.942348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.942348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.742348 (E_RNA) where: Base-Base interactions energy: -796.388 where: short stacking energy: -372.653 Base-Backbone interact. energy: 1.614 local terms energy: -434.967720 where: bonds (distance) C4'-P energy: -84.219 bonds (distance) P-C4' energy: -77.566 flat angles C4'-P-C4' energy: -84.241 flat angles P-C4'-P energy: -67.651 tors. eta vs tors. theta energy: -121.291 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1316.449425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.449425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.249425 (E_RNA) where: Base-Base interactions energy: -863.746 where: short stacking energy: -359.641 Base-Backbone interact. energy: -0.502 local terms energy: -427.000763 where: bonds (distance) C4'-P energy: -85.774 bonds (distance) P-C4' energy: -88.131 flat angles C4'-P-C4' energy: -85.929 flat angles P-C4'-P energy: -59.712 tors. eta vs tors. theta energy: -107.454 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1195.402743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.402743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.402743 (E_RNA) where: Base-Base interactions energy: -797.816 where: short stacking energy: -342.541 Base-Backbone interact. energy: -1.293 local terms energy: -396.293832 where: bonds (distance) C4'-P energy: -74.357 bonds (distance) P-C4' energy: -80.758 flat angles C4'-P-C4' energy: -83.334 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -104.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1193.629894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.629894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.229894 (E_RNA) where: Base-Base interactions energy: -756.632 where: short stacking energy: -319.131 Base-Backbone interact. energy: -1.363 local terms energy: -376.235655 where: bonds (distance) C4'-P energy: -82.668 bonds (distance) P-C4' energy: -75.791 flat angles C4'-P-C4' energy: -85.863 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -84.314 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1127.395285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.395285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.795285 (E_RNA) where: Base-Base interactions energy: -740.299 where: short stacking energy: -304.810 Base-Backbone interact. energy: -3.260 local terms energy: -362.235836 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -81.117 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1076.225330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.225330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.425330 (E_RNA) where: Base-Base interactions energy: -619.831 where: short stacking energy: -296.130 Base-Backbone interact. energy: -0.698 local terms energy: -336.896949 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -75.677 flat angles C4'-P-C4' energy: -72.183 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -74.591 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -925.572465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.572465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.172465 (E_RNA) where: Base-Base interactions energy: -556.111 where: short stacking energy: -244.994 Base-Backbone interact. energy: -1.799 local terms energy: -290.261576 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -831.989068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.989068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.789068 (E_RNA) where: Base-Base interactions energy: -502.045 where: short stacking energy: -245.983 Base-Backbone interact. energy: -1.473 local terms energy: -312.271519 where: bonds (distance) C4'-P energy: -74.860 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -85.043 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -764.777114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.777114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.577114 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -204.677 Base-Backbone interact. energy: 4.850 local terms energy: -246.488376 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1442.464101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.464101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.464101 (E_RNA) where: Base-Base interactions energy: -907.695 where: short stacking energy: -380.961 Base-Backbone interact. energy: -0.109 local terms energy: -453.660176 where: bonds (distance) C4'-P energy: -80.784 bonds (distance) P-C4' energy: -95.425 flat angles C4'-P-C4' energy: -90.572 flat angles P-C4'-P energy: -65.704 tors. eta vs tors. theta energy: -121.174 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1328.386055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.386055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.186055 (E_RNA) where: Base-Base interactions energy: -819.898 where: short stacking energy: -377.116 Base-Backbone interact. energy: -0.829 local terms energy: -410.458878 where: bonds (distance) C4'-P energy: -82.362 bonds (distance) P-C4' energy: -81.237 flat angles C4'-P-C4' energy: -91.708 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -95.793 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1335.130517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.130517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.730517 (E_RNA) where: Base-Base interactions energy: -907.089 where: short stacking energy: -385.248 Base-Backbone interact. energy: -5.289 local terms energy: -399.352841 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -90.296 flat angles P-C4'-P energy: -58.076 tors. eta vs tors. theta energy: -109.255 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1268.158926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.158926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.958926 (E_RNA) where: Base-Base interactions energy: -796.356 where: short stacking energy: -337.887 Base-Backbone interact. energy: -2.855 local terms energy: -398.747834 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -81.325 flat angles C4'-P-C4' energy: -85.071 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -102.876 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1230.330857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.330857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.330857 (E_RNA) where: Base-Base interactions energy: -811.135 where: short stacking energy: -346.573 Base-Backbone interact. energy: -0.790 local terms energy: -418.405930 where: bonds (distance) C4'-P energy: -68.159 bonds (distance) P-C4' energy: -78.472 flat angles C4'-P-C4' energy: -98.367 flat angles P-C4'-P energy: -62.599 tors. eta vs tors. theta energy: -110.808 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1098.017376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.017376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.417376 (E_RNA) where: Base-Base interactions energy: -738.623 where: short stacking energy: -304.891 Base-Backbone interact. energy: -1.394 local terms energy: -336.400527 where: bonds (distance) C4'-P energy: -66.088 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -49.325 tors. eta vs tors. theta energy: -85.101 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1055.649467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.649467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.649467 (E_RNA) where: Base-Base interactions energy: -595.083 where: short stacking energy: -267.060 Base-Backbone interact. energy: -1.126 local terms energy: -342.439955 where: bonds (distance) C4'-P energy: -74.200 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -78.223 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -83.634 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1021.486905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.486905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.886905 (E_RNA) where: Base-Base interactions energy: -616.081 where: short stacking energy: -268.742 Base-Backbone interact. energy: -0.627 local terms energy: -329.179468 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -77.076 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -815.590103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.590103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.590103 (E_RNA) where: Base-Base interactions energy: -497.703 where: short stacking energy: -245.585 Base-Backbone interact. energy: -2.048 local terms energy: -297.839551 where: bonds (distance) C4'-P energy: -67.759 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -68.439 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -766.703919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.703919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.703919 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -190.295 Base-Backbone interact. energy: -2.378 local terms energy: -233.487007 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1445.690521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.690521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.090521 (E_RNA) where: Base-Base interactions energy: -909.904 where: short stacking energy: -385.459 Base-Backbone interact. energy: 0.364 local terms energy: -451.550879 where: bonds (distance) C4'-P energy: -92.113 bonds (distance) P-C4' energy: -77.296 flat angles C4'-P-C4' energy: -94.453 flat angles P-C4'-P energy: -64.214 tors. eta vs tors. theta energy: -123.475 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1354.809698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.809698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.009698 (E_RNA) where: Base-Base interactions energy: -839.076 where: short stacking energy: -371.359 Base-Backbone interact. energy: -2.330 local terms energy: -412.603802 where: bonds (distance) C4'-P energy: -81.400 bonds (distance) P-C4' energy: -78.508 flat angles C4'-P-C4' energy: -91.308 flat angles P-C4'-P energy: -63.146 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1321.831356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.831356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.431356 (E_RNA) where: Base-Base interactions energy: -834.178 where: short stacking energy: -361.501 Base-Backbone interact. energy: -2.347 local terms energy: -416.905800 where: bonds (distance) C4'-P energy: -78.559 bonds (distance) P-C4' energy: -83.080 flat angles C4'-P-C4' energy: -89.419 flat angles P-C4'-P energy: -59.531 tors. eta vs tors. theta energy: -106.317 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1310.706313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.706313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.506313 (E_RNA) where: Base-Base interactions energy: -867.228 where: short stacking energy: -373.468 Base-Backbone interact. energy: -4.407 local terms energy: -413.871150 where: bonds (distance) C4'-P energy: -76.679 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -91.984 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -110.822 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1165.817774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.817774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.217774 (E_RNA) where: Base-Base interactions energy: -765.521 where: short stacking energy: -330.589 Base-Backbone interact. energy: -0.830 local terms energy: -395.866086 where: bonds (distance) C4'-P energy: -78.449 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -85.233 flat angles P-C4'-P energy: -56.888 tors. eta vs tors. theta energy: -110.602 Dist. restrs. and SS energy: -3.600 (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: 32 Temperature: 1.150000 Total energy: -1065.067025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.067025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.867025 (E_RNA) where: Base-Base interactions energy: -715.976 where: short stacking energy: -302.825 Base-Backbone interact. energy: 3.071 local terms energy: -335.962399 where: bonds (distance) C4'-P energy: -71.565 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -82.256 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1036.955884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.955884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.355884 (E_RNA) where: Base-Base interactions energy: -589.599 where: short stacking energy: -262.598 Base-Backbone interact. energy: 0.965 local terms energy: -336.721746 where: bonds (distance) C4'-P energy: -69.520 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -86.606 flat angles P-C4'-P energy: -60.238 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -963.075158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.075158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.075158 (E_RNA) where: Base-Base interactions energy: -569.310 where: short stacking energy: -256.801 Base-Backbone interact. energy: -0.902 local terms energy: -311.862762 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -75.671 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -50.541 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -921.833051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.833051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.233051 (E_RNA) where: Base-Base interactions energy: -511.413 where: short stacking energy: -227.789 Base-Backbone interact. energy: -0.456 local terms energy: -298.363926 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -74.795 flat angles C4'-P-C4' energy: -71.655 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -728.167663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.167663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.367663 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -196.501 Base-Backbone interact. energy: -1.457 local terms energy: -269.363720 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1440.133836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.133836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.333836 (E_RNA) where: Base-Base interactions energy: -917.407 where: short stacking energy: -391.409 Base-Backbone interact. energy: -3.405 local terms energy: -436.521937 where: bonds (distance) C4'-P energy: -71.569 bonds (distance) P-C4' energy: -86.659 flat angles C4'-P-C4' energy: -94.273 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -116.537 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1359.194689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.194689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.794689 (E_RNA) where: Base-Base interactions energy: -837.629 where: short stacking energy: -352.695 Base-Backbone interact. energy: -1.079 local terms energy: -416.086265 where: bonds (distance) C4'-P energy: -79.511 bonds (distance) P-C4' energy: -78.480 flat angles C4'-P-C4' energy: -93.269 flat angles P-C4'-P energy: -64.781 tors. eta vs tors. theta energy: -100.045 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1327.240925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.240925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.440925 (E_RNA) where: Base-Base interactions energy: -841.668 where: short stacking energy: -359.698 Base-Backbone interact. energy: -1.904 local terms energy: -409.869601 where: bonds (distance) C4'-P energy: -71.847 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -89.574 flat angles P-C4'-P energy: -65.522 tors. eta vs tors. theta energy: -105.765 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1256.579043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.579043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.779043 (E_RNA) where: Base-Base interactions energy: -817.792 where: short stacking energy: -362.680 Base-Backbone interact. energy: -1.818 local terms energy: -408.168880 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -80.653 flat angles C4'-P-C4' energy: -87.432 flat angles P-C4'-P energy: -55.386 tors. eta vs tors. theta energy: -115.649 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1220.844222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.844222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.044222 (E_RNA) where: Base-Base interactions energy: -810.267 where: short stacking energy: -381.071 Base-Backbone interact. energy: 1.005 local terms energy: -409.782202 where: bonds (distance) C4'-P energy: -72.087 bonds (distance) P-C4' energy: -80.158 flat angles C4'-P-C4' energy: -86.968 flat angles P-C4'-P energy: -50.744 tors. eta vs tors. theta energy: -119.825 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1093.519506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.519506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.719506 (E_RNA) where: Base-Base interactions energy: -624.164 where: short stacking energy: -280.954 Base-Backbone interact. energy: 2.481 local terms energy: -353.036970 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -78.832 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -59.212 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1042.933921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.933921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.333921 (E_RNA) where: Base-Base interactions energy: -677.525 where: short stacking energy: -292.372 Base-Backbone interact. energy: -0.667 local terms energy: -343.141674 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -74.714 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -91.521 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -981.866030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.866030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.066030 (E_RNA) where: Base-Base interactions energy: -592.557 where: short stacking energy: -250.717 Base-Backbone interact. energy: -2.836 local terms energy: -303.672583 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -939.236251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.236251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.236251 (E_RNA) where: Base-Base interactions energy: -516.588 where: short stacking energy: -229.517 Base-Backbone interact. energy: -0.880 local terms energy: -295.768040 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -654.906708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.906708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.706708 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -180.612 Base-Backbone interact. energy: 0.695 local terms energy: -251.591511 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -71.244 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1445.533264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.533264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.733264 (E_RNA) where: Base-Base interactions energy: -926.283 where: short stacking energy: -398.201 Base-Backbone interact. energy: 1.928 local terms energy: -420.378286 where: bonds (distance) C4'-P energy: -83.239 bonds (distance) P-C4' energy: -89.644 flat angles C4'-P-C4' energy: -87.888 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -105.076 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1413.263470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.263470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.463470 (E_RNA) where: Base-Base interactions energy: -908.197 where: short stacking energy: -381.883 Base-Backbone interact. energy: -0.904 local terms energy: -421.362032 where: bonds (distance) C4'-P energy: -82.121 bonds (distance) P-C4' energy: -86.507 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -118.373 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1308.018555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.018555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.418555 (E_RNA) where: Base-Base interactions energy: -836.700 where: short stacking energy: -347.723 Base-Backbone interact. energy: 1.017 local terms energy: -405.736286 where: bonds (distance) C4'-P energy: -79.261 bonds (distance) P-C4' energy: -82.698 flat angles C4'-P-C4' energy: -83.088 flat angles P-C4'-P energy: -61.643 tors. eta vs tors. theta energy: -99.046 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1243.501267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.501267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.301267 (E_RNA) where: Base-Base interactions energy: -830.641 where: short stacking energy: -362.159 Base-Backbone interact. energy: 0.155 local terms energy: -387.815912 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -75.421 flat angles C4'-P-C4' energy: -81.965 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -106.565 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1216.906210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.906210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.506210 (E_RNA) where: Base-Base interactions energy: -814.765 where: short stacking energy: -369.681 Base-Backbone interact. energy: -2.107 local terms energy: -394.634656 where: bonds (distance) C4'-P energy: -72.495 bonds (distance) P-C4' energy: -76.174 flat angles C4'-P-C4' energy: -88.998 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -114.217 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1099.442711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.442711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.442711 (E_RNA) where: Base-Base interactions energy: -640.394 where: short stacking energy: -300.742 Base-Backbone interact. energy: -0.151 local terms energy: -341.896948 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -66.615 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -90.357 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -991.494208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.494208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.894208 (E_RNA) where: Base-Base interactions energy: -599.949 where: short stacking energy: -237.414 Base-Backbone interact. energy: -1.709 local terms energy: -305.236353 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -80.729 flat angles C4'-P-C4' energy: -72.355 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -911.408770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.408770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.608770 (E_RNA) where: Base-Base interactions energy: -568.881 where: short stacking energy: -259.236 Base-Backbone interact. energy: 0.772 local terms energy: -314.499638 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -999.185674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.185674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.185674 (E_RNA) where: Base-Base interactions energy: -555.207 where: short stacking energy: -244.882 Base-Backbone interact. energy: 2.997 local terms energy: -320.975552 where: bonds (distance) C4'-P energy: -68.164 bonds (distance) P-C4' energy: -71.514 flat angles C4'-P-C4' energy: -79.082 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -701.260659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.260659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.260659 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -181.160 Base-Backbone interact. energy: -0.346 local terms energy: -277.444951 where: bonds (distance) C4'-P energy: -66.232 bonds (distance) P-C4' energy: -72.794 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1456.437730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.437730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.637730 (E_RNA) where: Base-Base interactions energy: -907.380 where: short stacking energy: -391.847 Base-Backbone interact. energy: -1.248 local terms energy: -447.009532 where: bonds (distance) C4'-P energy: -79.953 bonds (distance) P-C4' energy: -88.699 flat angles C4'-P-C4' energy: -98.829 flat angles P-C4'-P energy: -59.874 tors. eta vs tors. theta energy: -119.653 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1413.531093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.531093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.331093 (E_RNA) where: Base-Base interactions energy: -900.276 where: short stacking energy: -399.638 Base-Backbone interact. energy: -0.419 local terms energy: -424.636057 where: bonds (distance) C4'-P energy: -70.357 bonds (distance) P-C4' energy: -80.981 flat angles C4'-P-C4' energy: -90.642 flat angles P-C4'-P energy: -60.452 tors. eta vs tors. theta energy: -122.204 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1313.923751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.923751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.923751 (E_RNA) where: Base-Base interactions energy: -827.027 where: short stacking energy: -344.749 Base-Backbone interact. energy: -2.518 local terms energy: -421.378801 where: bonds (distance) C4'-P energy: -80.899 bonds (distance) P-C4' energy: -82.681 flat angles C4'-P-C4' energy: -94.013 flat angles P-C4'-P energy: -62.746 tors. eta vs tors. theta energy: -101.040 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1264.896820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.896820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.696820 (E_RNA) where: Base-Base interactions energy: -855.976 where: short stacking energy: -369.752 Base-Backbone interact. energy: -3.167 local terms energy: -389.554458 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -84.120 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -111.406 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1173.718664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.718664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.918664 (E_RNA) where: Base-Base interactions energy: -790.297 where: short stacking energy: -337.151 Base-Backbone interact. energy: -4.260 local terms energy: -377.362102 where: bonds (distance) C4'-P energy: -76.877 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -80.486 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -106.261 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1091.048013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.048013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.648013 (E_RNA) where: Base-Base interactions energy: -627.942 where: short stacking energy: -285.980 Base-Backbone interact. energy: 1.015 local terms energy: -341.721021 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -75.458 flat angles P-C4'-P energy: -53.778 tors. eta vs tors. theta energy: -68.596 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1013.357777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.357777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.757777 (E_RNA) where: Base-Base interactions energy: -588.885 where: short stacking energy: -270.886 Base-Backbone interact. energy: 1.146 local terms energy: -350.018473 where: bonds (distance) C4'-P energy: -76.309 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -82.595 flat angles P-C4'-P energy: -56.568 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -990.933242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.933242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.333242 (E_RNA) where: Base-Base interactions energy: -555.050 where: short stacking energy: -247.227 Base-Backbone interact. energy: -1.436 local terms energy: -304.846393 where: bonds (distance) C4'-P energy: -74.712 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -68.785 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -823.149361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.149361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.949361 (E_RNA) where: Base-Base interactions energy: -522.724 where: short stacking energy: -222.839 Base-Backbone interact. energy: -3.031 local terms energy: -263.194446 where: bonds (distance) C4'-P energy: -65.102 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -657.186979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.186979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.786979 (E_RNA) where: Base-Base interactions energy: -368.364 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.871 local terms energy: -255.551896 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -71.422 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1438.665775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.665775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.465775 (E_RNA) where: Base-Base interactions energy: -910.780 where: short stacking energy: -388.223 Base-Backbone interact. energy: -2.211 local terms energy: -428.474479 where: bonds (distance) C4'-P energy: -69.589 bonds (distance) P-C4' energy: -87.042 flat angles C4'-P-C4' energy: -98.642 flat angles P-C4'-P energy: -58.724 tors. eta vs tors. theta energy: -114.476 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1390.155440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.155440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.755440 (E_RNA) where: Base-Base interactions energy: -887.108 where: short stacking energy: -374.572 Base-Backbone interact. energy: -3.123 local terms energy: -413.523969 where: bonds (distance) C4'-P energy: -77.590 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -94.790 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1289.637437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.637437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.637437 (E_RNA) where: Base-Base interactions energy: -843.725 where: short stacking energy: -376.291 Base-Backbone interact. energy: -1.766 local terms energy: -426.146529 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -75.513 flat angles C4'-P-C4' energy: -90.483 flat angles P-C4'-P energy: -64.662 tors. eta vs tors. theta energy: -120.647 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1272.554432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.554432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.954432 (E_RNA) where: Base-Base interactions energy: -833.510 where: short stacking energy: -355.782 Base-Backbone interact. energy: -0.731 local terms energy: -371.713200 where: bonds (distance) C4'-P energy: -74.316 bonds (distance) P-C4' energy: -71.350 flat angles C4'-P-C4' energy: -82.926 flat angles P-C4'-P energy: -52.862 tors. eta vs tors. theta energy: -90.259 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1193.945354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.345354 (E_RNA) where: Base-Base interactions energy: -785.104 where: short stacking energy: -339.817 Base-Backbone interact. energy: -1.123 local terms energy: -404.118399 where: bonds (distance) C4'-P energy: -83.173 bonds (distance) P-C4' energy: -79.902 flat angles C4'-P-C4' energy: -79.002 flat angles P-C4'-P energy: -54.598 tors. eta vs tors. theta energy: -107.442 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1127.968328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.968328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.968328 (E_RNA) where: Base-Base interactions energy: -669.740 where: short stacking energy: -296.284 Base-Backbone interact. energy: 4.313 local terms energy: -345.540962 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -77.267 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -950.114295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.114295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.514295 (E_RNA) where: Base-Base interactions energy: -578.962 where: short stacking energy: -249.880 Base-Backbone interact. energy: -0.203 local terms energy: -295.349720 where: bonds (distance) C4'-P energy: -75.985 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -979.511104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.511104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.511104 (E_RNA) where: Base-Base interactions energy: -527.194 where: short stacking energy: -229.649 Base-Backbone interact. energy: 0.638 local terms energy: -317.955314 where: bonds (distance) C4'-P energy: -76.013 bonds (distance) P-C4' energy: -79.148 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -776.824736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.824736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.624736 (E_RNA) where: Base-Base interactions energy: -473.853 where: short stacking energy: -218.261 Base-Backbone interact. energy: 0.276 local terms energy: -278.047828 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -686.042500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.042500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.642500 (E_RNA) where: Base-Base interactions energy: -361.758 where: short stacking energy: -163.131 Base-Backbone interact. energy: 3.223 local terms energy: -277.106977 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -80.819 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1419.218884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.218884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.618884 (E_RNA) where: Base-Base interactions energy: -876.858 where: short stacking energy: -386.214 Base-Backbone interact. energy: -0.870 local terms energy: -438.890871 where: bonds (distance) C4'-P energy: -80.042 bonds (distance) P-C4' energy: -83.993 flat angles C4'-P-C4' energy: -90.296 flat angles P-C4'-P energy: -66.610 tors. eta vs tors. theta energy: -117.950 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1398.877830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.877830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.277830 (E_RNA) where: Base-Base interactions energy: -886.232 where: short stacking energy: -381.242 Base-Backbone interact. energy: -2.806 local terms energy: -416.240560 where: bonds (distance) C4'-P energy: -90.242 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -119.310 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1266.333845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.333845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.733845 (E_RNA) where: Base-Base interactions energy: -829.958 where: short stacking energy: -354.637 Base-Backbone interact. energy: 1.821 local terms energy: -407.596554 where: bonds (distance) C4'-P energy: -81.424 bonds (distance) P-C4' energy: -78.101 flat angles C4'-P-C4' energy: -90.353 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -102.271 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1291.321046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.321046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.921046 (E_RNA) where: Base-Base interactions energy: -858.105 where: short stacking energy: -343.699 Base-Backbone interact. energy: -1.745 local terms energy: -372.071908 where: bonds (distance) C4'-P energy: -68.560 bonds (distance) P-C4' energy: -83.501 flat angles C4'-P-C4' energy: -76.838 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -97.690 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1147.641907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.641907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.241907 (E_RNA) where: Base-Base interactions energy: -757.146 where: short stacking energy: -311.507 Base-Backbone interact. energy: -1.405 local terms energy: -383.690068 where: bonds (distance) C4'-P energy: -67.490 bonds (distance) P-C4' energy: -83.801 flat angles C4'-P-C4' energy: -86.612 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -90.999 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1145.790582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.790582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.590582 (E_RNA) where: Base-Base interactions energy: -657.740 where: short stacking energy: -299.978 Base-Backbone interact. energy: -0.851 local terms energy: -371.999208 where: bonds (distance) C4'-P energy: -77.172 bonds (distance) P-C4' energy: -75.505 flat angles C4'-P-C4' energy: -77.609 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -91.154 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -998.093990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.093990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.693990 (E_RNA) where: Base-Base interactions energy: -596.518 where: short stacking energy: -250.196 Base-Backbone interact. energy: -3.348 local terms energy: -320.827104 where: bonds (distance) C4'-P energy: -78.553 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -59.772 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1009.912324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.912324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.112324 (E_RNA) where: Base-Base interactions energy: -568.782 where: short stacking energy: -249.454 Base-Backbone interact. energy: 1.839 local terms energy: -324.169349 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -769.723086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.723086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.923086 (E_RNA) where: Base-Base interactions energy: -459.917 where: short stacking energy: -202.674 Base-Backbone interact. energy: -0.335 local terms energy: -280.671317 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -710.535053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.535053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.535053 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -183.296 Base-Backbone interact. energy: -1.457 local terms energy: -275.207943 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1425.182410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.182410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.582410 (E_RNA) where: Base-Base interactions energy: -896.011 where: short stacking energy: -382.739 Base-Backbone interact. energy: -2.018 local terms energy: -433.553773 where: bonds (distance) C4'-P energy: -83.933 bonds (distance) P-C4' energy: -74.640 flat angles C4'-P-C4' energy: -90.368 flat angles P-C4'-P energy: -66.311 tors. eta vs tors. theta energy: -118.303 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1404.589195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.589195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.989195 (E_RNA) where: Base-Base interactions energy: -872.071 where: short stacking energy: -389.911 Base-Backbone interact. energy: -1.415 local terms energy: -428.502867 where: bonds (distance) C4'-P energy: -70.600 bonds (distance) P-C4' energy: -87.038 flat angles C4'-P-C4' energy: -88.610 flat angles P-C4'-P energy: -69.240 tors. eta vs tors. theta energy: -113.016 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1322.779803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.779803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.179803 (E_RNA) where: Base-Base interactions energy: -835.691 where: short stacking energy: -357.723 Base-Backbone interact. energy: -0.534 local terms energy: -419.954160 where: bonds (distance) C4'-P energy: -79.240 bonds (distance) P-C4' energy: -88.102 flat angles C4'-P-C4' energy: -92.591 flat angles P-C4'-P energy: -62.733 tors. eta vs tors. theta energy: -97.288 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1247.303616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.303616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.903616 (E_RNA) where: Base-Base interactions energy: -812.731 where: short stacking energy: -350.633 Base-Backbone interact. energy: -1.533 local terms energy: -400.639519 where: bonds (distance) C4'-P energy: -75.775 bonds (distance) P-C4' energy: -82.794 flat angles C4'-P-C4' energy: -86.018 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -109.551 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1217.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.504201 (E_RNA) where: Base-Base interactions energy: -716.682 where: short stacking energy: -333.559 Base-Backbone interact. energy: -1.548 local terms energy: -384.274215 where: bonds (distance) C4'-P energy: -72.835 bonds (distance) P-C4' energy: -79.992 flat angles C4'-P-C4' energy: -87.308 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -95.853 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1101.226752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.226752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.626752 (E_RNA) where: Base-Base interactions energy: -737.916 where: short stacking energy: -332.173 Base-Backbone interact. energy: 0.879 local terms energy: -351.589124 where: bonds (distance) C4'-P energy: -75.607 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -84.114 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -999.178220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.178220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.578220 (E_RNA) where: Base-Base interactions energy: -583.362 where: short stacking energy: -239.999 Base-Backbone interact. energy: -2.040 local terms energy: -338.176381 where: bonds (distance) C4'-P energy: -71.763 bonds (distance) P-C4' energy: -75.452 flat angles C4'-P-C4' energy: -72.039 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -65.407 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1011.139935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.139935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.139935 (E_RNA) where: Base-Base interactions energy: -587.767 where: short stacking energy: -264.436 Base-Backbone interact. energy: 3.188 local terms energy: -309.560216 where: bonds (distance) C4'-P energy: -68.989 bonds (distance) P-C4' energy: -79.006 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -815.618537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.618537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.218537 (E_RNA) where: Base-Base interactions energy: -495.383 where: short stacking energy: -213.074 Base-Backbone interact. energy: 0.112 local terms energy: -287.947337 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -70.180 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -730.400539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.400539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.800539 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -195.502 Base-Backbone interact. energy: 0.827 local terms energy: -261.463898 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1443.087733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.087733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.687733 (E_RNA) where: Base-Base interactions energy: -910.767 where: short stacking energy: -387.045 Base-Backbone interact. energy: -4.645 local terms energy: -432.275731 where: bonds (distance) C4'-P energy: -78.178 bonds (distance) P-C4' energy: -86.881 flat angles C4'-P-C4' energy: -88.231 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -115.255 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1393.300763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.300763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.100763 (E_RNA) where: Base-Base interactions energy: -863.642 where: short stacking energy: -377.635 Base-Backbone interact. energy: -2.805 local terms energy: -420.653371 where: bonds (distance) C4'-P energy: -72.841 bonds (distance) P-C4' energy: -88.128 flat angles C4'-P-C4' energy: -95.282 flat angles P-C4'-P energy: -62.149 tors. eta vs tors. theta energy: -102.254 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1322.549791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.549791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.949791 (E_RNA) where: Base-Base interactions energy: -852.965 where: short stacking energy: -372.274 Base-Backbone interact. energy: -1.958 local terms energy: -401.026317 where: bonds (distance) C4'-P energy: -73.526 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -91.509 flat angles P-C4'-P energy: -68.039 tors. eta vs tors. theta energy: -97.759 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1246.888433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.888433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.888433 (E_RNA) where: Base-Base interactions energy: -802.207 where: short stacking energy: -341.016 Base-Backbone interact. energy: -1.351 local terms energy: -407.330172 where: bonds (distance) C4'-P energy: -80.995 bonds (distance) P-C4' energy: -82.966 flat angles C4'-P-C4' energy: -82.525 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -105.052 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1243.229331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.229331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.429331 (E_RNA) where: Base-Base interactions energy: -750.933 where: short stacking energy: -318.137 Base-Backbone interact. energy: 0.400 local terms energy: -364.896303 where: bonds (distance) C4'-P energy: -80.242 bonds (distance) P-C4' energy: -78.756 flat angles C4'-P-C4' energy: -78.010 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -87.377 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1039.588302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.588302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.588302 (E_RNA) where: Base-Base interactions energy: -623.960 where: short stacking energy: -280.767 Base-Backbone interact. energy: 0.331 local terms energy: -334.958772 where: bonds (distance) C4'-P energy: -71.546 bonds (distance) P-C4' energy: -79.644 flat angles C4'-P-C4' energy: -82.084 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1080.807499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.807499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.407499 (E_RNA) where: Base-Base interactions energy: -728.471 where: short stacking energy: -324.832 Base-Backbone interact. energy: -0.667 local terms energy: -346.269214 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -80.548 flat angles P-C4'-P energy: -63.511 tors. eta vs tors. theta energy: -92.256 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1041.756215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.756215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.156215 (E_RNA) where: Base-Base interactions energy: -594.919 where: short stacking energy: -270.747 Base-Backbone interact. energy: -1.286 local terms energy: -324.951132 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -66.899 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -843.564374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.564374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.764374 (E_RNA) where: Base-Base interactions energy: -506.264 where: short stacking energy: -226.614 Base-Backbone interact. energy: 8.843 local terms energy: -308.343377 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -671.467441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.467441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.867441 (E_RNA) where: Base-Base interactions energy: -354.811 where: short stacking energy: -167.727 Base-Backbone interact. energy: -3.528 local terms energy: -255.528294 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1420.635640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.635640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.235640 (E_RNA) where: Base-Base interactions energy: -892.939 where: short stacking energy: -386.920 Base-Backbone interact. energy: -4.372 local terms energy: -427.923869 where: bonds (distance) C4'-P energy: -85.929 bonds (distance) P-C4' energy: -82.713 flat angles C4'-P-C4' energy: -87.766 flat angles P-C4'-P energy: -61.106 tors. eta vs tors. theta energy: -110.410 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1365.438965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.438965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.038965 (E_RNA) where: Base-Base interactions energy: -836.527 where: short stacking energy: -356.211 Base-Backbone interact. energy: -1.661 local terms energy: -422.851598 where: bonds (distance) C4'-P energy: -84.328 bonds (distance) P-C4' energy: -79.544 flat angles C4'-P-C4' energy: -92.752 flat angles P-C4'-P energy: -65.837 tors. eta vs tors. theta energy: -100.390 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1346.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.929683 (E_RNA) where: Base-Base interactions energy: -877.938 where: short stacking energy: -362.251 Base-Backbone interact. energy: -2.433 local terms energy: -395.559159 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -75.746 flat angles C4'-P-C4' energy: -84.388 flat angles P-C4'-P energy: -67.370 tors. eta vs tors. theta energy: -99.117 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1231.532297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.532297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.932297 (E_RNA) where: Base-Base interactions energy: -821.009 where: short stacking energy: -348.053 Base-Backbone interact. energy: -2.375 local terms energy: -377.547609 where: bonds (distance) C4'-P energy: -73.883 bonds (distance) P-C4' energy: -72.790 flat angles C4'-P-C4' energy: -81.432 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -107.906 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1280.583038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.583038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.383038 (E_RNA) where: Base-Base interactions energy: -778.615 where: short stacking energy: -347.011 Base-Backbone interact. energy: -1.085 local terms energy: -376.682840 where: bonds (distance) C4'-P energy: -68.686 bonds (distance) P-C4' energy: -68.720 flat angles C4'-P-C4' energy: -80.283 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -111.096 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1098.511900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.511900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.311900 (E_RNA) where: Base-Base interactions energy: -653.031 where: short stacking energy: -294.018 Base-Backbone interact. energy: -0.980 local terms energy: -356.300876 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -82.281 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -80.119 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1111.227691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.227691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.827691 (E_RNA) where: Base-Base interactions energy: -635.984 where: short stacking energy: -282.046 Base-Backbone interact. energy: 0.838 local terms energy: -335.682443 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -998.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.479185 (E_RNA) where: Base-Base interactions energy: -653.523 where: short stacking energy: -283.108 Base-Backbone interact. energy: -1.282 local terms energy: -338.673905 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -85.977 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -813.958304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.958304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.558304 (E_RNA) where: Base-Base interactions energy: -501.174 where: short stacking energy: -211.807 Base-Backbone interact. energy: 3.826 local terms energy: -275.210438 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -652.146755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.146755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746755 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -165.477 Base-Backbone interact. energy: -2.494 local terms energy: -257.962211 where: bonds (distance) C4'-P energy: -70.090 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1420.798235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.798235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.998235 (E_RNA) where: Base-Base interactions energy: -891.214 where: short stacking energy: -402.097 Base-Backbone interact. energy: -2.910 local terms energy: -434.874449 where: bonds (distance) C4'-P energy: -83.663 bonds (distance) P-C4' energy: -78.466 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -69.538 tors. eta vs tors. theta energy: -117.991 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1369.906723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.906723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.706723 (E_RNA) where: Base-Base interactions energy: -886.699 where: short stacking energy: -371.649 Base-Backbone interact. energy: -2.127 local terms energy: -410.880714 where: bonds (distance) C4'-P energy: -79.817 bonds (distance) P-C4' energy: -83.437 flat angles C4'-P-C4' energy: -93.568 flat angles P-C4'-P energy: -55.806 tors. eta vs tors. theta energy: -98.253 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1355.583785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.583785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.983785 (E_RNA) where: Base-Base interactions energy: -843.296 where: short stacking energy: -361.941 Base-Backbone interact. energy: -1.125 local terms energy: -408.562939 where: bonds (distance) C4'-P energy: -75.630 bonds (distance) P-C4' energy: -79.775 flat angles C4'-P-C4' energy: -87.339 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -112.154 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1302.637699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.637699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.637699 (E_RNA) where: Base-Base interactions energy: -782.724 where: short stacking energy: -358.440 Base-Backbone interact. energy: -1.374 local terms energy: -392.539698 where: bonds (distance) C4'-P energy: -75.843 bonds (distance) P-C4' energy: -75.604 flat angles C4'-P-C4' energy: -86.334 flat angles P-C4'-P energy: -53.698 tors. eta vs tors. theta energy: -101.061 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1233.956207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.956207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.356207 (E_RNA) where: Base-Base interactions energy: -815.976 where: short stacking energy: -325.834 Base-Backbone interact. energy: 2.379 local terms energy: -389.758668 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -76.094 flat angles C4'-P-C4' energy: -89.361 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -98.890 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1154.884804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.884804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.484804 (E_RNA) where: Base-Base interactions energy: -654.279 where: short stacking energy: -317.897 Base-Backbone interact. energy: -0.544 local terms energy: -368.661460 where: bonds (distance) C4'-P energy: -76.980 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1129.159137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.159137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.359137 (E_RNA) where: Base-Base interactions energy: -697.883 where: short stacking energy: -316.268 Base-Backbone interact. energy: -0.226 local terms energy: -348.250584 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -73.496 flat angles C4'-P-C4' energy: -83.399 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -87.936 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -987.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.894095 (E_RNA) where: Base-Base interactions energy: -668.750 where: short stacking energy: -278.249 Base-Backbone interact. energy: -1.992 local terms energy: -315.151853 where: bonds (distance) C4'-P energy: -61.959 bonds (distance) P-C4' energy: -64.157 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -62.778 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -844.147800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.147800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.747800 (E_RNA) where: Base-Base interactions energy: -519.828 where: short stacking energy: -224.371 Base-Backbone interact. energy: -1.011 local terms energy: -272.908655 where: bonds (distance) C4'-P energy: -62.475 bonds (distance) P-C4' energy: -75.297 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -666.355203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.355203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155203 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -187.678 Base-Backbone interact. energy: 0.698 local terms energy: -245.861422 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -75.515 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1425.118917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.118917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.718917 (E_RNA) where: Base-Base interactions energy: -916.086 where: short stacking energy: -409.977 Base-Backbone interact. energy: -4.072 local terms energy: -427.560657 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -79.728 flat angles C4'-P-C4' energy: -98.756 flat angles P-C4'-P energy: -62.234 tors. eta vs tors. theta energy: -113.482 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1370.479475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.479475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.879475 (E_RNA) where: Base-Base interactions energy: -882.798 where: short stacking energy: -371.426 Base-Backbone interact. energy: 0.389 local terms energy: -412.470651 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -81.206 flat angles C4'-P-C4' energy: -99.571 flat angles P-C4'-P energy: -56.128 tors. eta vs tors. theta energy: -101.490 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1372.335044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.335044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.935044 (E_RNA) where: Base-Base interactions energy: -865.830 where: short stacking energy: -364.358 Base-Backbone interact. energy: -1.210 local terms energy: -400.894713 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -85.743 flat angles C4'-P-C4' energy: -80.612 flat angles P-C4'-P energy: -63.299 tors. eta vs tors. theta energy: -107.815 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1300.631591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.631591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.031591 (E_RNA) where: Base-Base interactions energy: -767.463 where: short stacking energy: -356.724 Base-Backbone interact. energy: -0.601 local terms energy: -411.967751 where: bonds (distance) C4'-P energy: -73.688 bonds (distance) P-C4' energy: -77.421 flat angles C4'-P-C4' energy: -92.268 flat angles P-C4'-P energy: -61.773 tors. eta vs tors. theta energy: -106.819 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1247.329676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.329676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.929676 (E_RNA) where: Base-Base interactions energy: -732.116 where: short stacking energy: -320.234 Base-Backbone interact. energy: -0.504 local terms energy: -365.309815 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -79.316 flat angles C4'-P-C4' energy: -90.959 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -82.246 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1168.236156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.236156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.036156 (E_RNA) where: Base-Base interactions energy: -774.919 where: short stacking energy: -317.371 Base-Backbone interact. energy: -0.360 local terms energy: -367.757194 where: bonds (distance) C4'-P energy: -74.405 bonds (distance) P-C4' energy: -83.421 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -85.217 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1063.229618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.229618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.429618 (E_RNA) where: Base-Base interactions energy: -698.860 where: short stacking energy: -305.200 Base-Backbone interact. energy: 0.921 local terms energy: -363.490225 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -80.372 flat angles C4'-P-C4' energy: -79.177 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -88.211 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1024.389151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.389151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.189151 (E_RNA) where: Base-Base interactions energy: -626.685 where: short stacking energy: -271.750 Base-Backbone interact. energy: -0.606 local terms energy: -317.897582 where: bonds (distance) C4'-P energy: -72.425 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -81.217 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -758.500827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.500827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.700827 (E_RNA) where: Base-Base interactions energy: -458.631 where: short stacking energy: -200.749 Base-Backbone interact. energy: 0.307 local terms energy: -253.377290 where: bonds (distance) C4'-P energy: -72.268 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -664.409859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.409859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409859 (E_RNA) where: Base-Base interactions energy: -337.096 where: short stacking energy: -179.369 Base-Backbone interact. energy: -1.762 local terms energy: -271.552341 where: bonds (distance) C4'-P energy: -71.879 bonds (distance) P-C4' energy: -72.116 flat angles C4'-P-C4' energy: -68.398 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1421.703201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.703201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.303201 (E_RNA) where: Base-Base interactions energy: -879.434 where: short stacking energy: -389.120 Base-Backbone interact. energy: -3.710 local terms energy: -461.158712 where: bonds (distance) C4'-P energy: -84.277 bonds (distance) P-C4' energy: -92.481 flat angles C4'-P-C4' energy: -96.958 flat angles P-C4'-P energy: -72.464 tors. eta vs tors. theta energy: -114.979 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1395.264814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.264814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.264814 (E_RNA) where: Base-Base interactions energy: -901.376 where: short stacking energy: -370.905 Base-Backbone interact. energy: -0.912 local terms energy: -420.976419 where: bonds (distance) C4'-P energy: -75.939 bonds (distance) P-C4' energy: -86.387 flat angles C4'-P-C4' energy: -93.047 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -106.872 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1376.691559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.691559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.291559 (E_RNA) where: Base-Base interactions energy: -854.046 where: short stacking energy: -363.280 Base-Backbone interact. energy: -0.410 local terms energy: -417.836056 where: bonds (distance) C4'-P energy: -80.429 bonds (distance) P-C4' energy: -78.411 flat angles C4'-P-C4' energy: -83.922 flat angles P-C4'-P energy: -68.399 tors. eta vs tors. theta energy: -106.675 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1327.650359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.650359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.450359 (E_RNA) where: Base-Base interactions energy: -809.615 where: short stacking energy: -370.818 Base-Backbone interact. energy: -1.598 local terms energy: -392.236824 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -86.739 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -107.304 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1269.254986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.254986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.454986 (E_RNA) where: Base-Base interactions energy: -744.966 where: short stacking energy: -325.919 Base-Backbone interact. energy: 2.837 local terms energy: -372.326571 where: bonds (distance) C4'-P energy: -73.359 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -85.092 flat angles P-C4'-P energy: -57.366 tors. eta vs tors. theta energy: -78.090 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1175.483282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.483282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.283282 (E_RNA) where: Base-Base interactions energy: -765.710 where: short stacking energy: -334.305 Base-Backbone interact. energy: 0.015 local terms energy: -384.588969 where: bonds (distance) C4'-P energy: -65.468 bonds (distance) P-C4' energy: -83.591 flat angles C4'-P-C4' energy: -76.730 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -98.063 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1013.202972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.202972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.002972 (E_RNA) where: Base-Base interactions energy: -691.418 where: short stacking energy: -293.102 Base-Backbone interact. energy: 2.706 local terms energy: -317.291257 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1015.602019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.602019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.002019 (E_RNA) where: Base-Base interactions energy: -609.343 where: short stacking energy: -278.187 Base-Backbone interact. energy: -1.100 local terms energy: -329.558816 where: bonds (distance) C4'-P energy: -74.696 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -76.773 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -70.606 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -849.291024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.291024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.891024 (E_RNA) where: Base-Base interactions energy: -505.633 where: short stacking energy: -235.717 Base-Backbone interact. energy: -1.270 local terms energy: -300.987445 where: bonds (distance) C4'-P energy: -64.564 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -652.740587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.740587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540587 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -173.771 Base-Backbone interact. energy: 8.712 local terms energy: -238.952853 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -68.625 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1426.451396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.451396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.051396 (E_RNA) where: Base-Base interactions energy: -904.181 where: short stacking energy: -386.923 Base-Backbone interact. energy: -3.682 local terms energy: -432.188642 where: bonds (distance) C4'-P energy: -81.154 bonds (distance) P-C4' energy: -89.944 flat angles C4'-P-C4' energy: -98.830 flat angles P-C4'-P energy: -60.815 tors. eta vs tors. theta energy: -101.446 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1393.092268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.092268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.492268 (E_RNA) where: Base-Base interactions energy: -906.526 where: short stacking energy: -385.477 Base-Backbone interact. energy: -1.787 local terms energy: -409.179527 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -77.319 flat angles C4'-P-C4' energy: -85.864 flat angles P-C4'-P energy: -62.930 tors. eta vs tors. theta energy: -107.964 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1353.409747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.409747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.409747 (E_RNA) where: Base-Base interactions energy: -828.319 where: short stacking energy: -373.803 Base-Backbone interact. energy: 0.895 local terms energy: -399.986595 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -77.212 flat angles C4'-P-C4' energy: -84.750 flat angles P-C4'-P energy: -65.608 tors. eta vs tors. theta energy: -102.677 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1346.470661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.470661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.270661 (E_RNA) where: Base-Base interactions energy: -858.254 where: short stacking energy: -364.222 Base-Backbone interact. energy: -1.292 local terms energy: -380.723992 where: bonds (distance) C4'-P energy: -76.764 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -85.897 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -101.990 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1253.174812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.174812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.374812 (E_RNA) where: Base-Base interactions energy: -733.232 where: short stacking energy: -326.743 Base-Backbone interact. energy: -1.473 local terms energy: -354.669674 where: bonds (distance) C4'-P energy: -71.217 bonds (distance) P-C4' energy: -77.846 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1157.104830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.104830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.304830 (E_RNA) where: Base-Base interactions energy: -759.322 where: short stacking energy: -317.691 Base-Backbone interact. energy: -0.948 local terms energy: -377.035036 where: bonds (distance) C4'-P energy: -73.096 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -83.512 flat angles P-C4'-P energy: -60.514 tors. eta vs tors. theta energy: -96.006 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1027.310746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.310746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.110746 (E_RNA) where: Base-Base interactions energy: -602.536 where: short stacking energy: -270.878 Base-Backbone interact. energy: -1.423 local terms energy: -335.151720 where: bonds (distance) C4'-P energy: -69.452 bonds (distance) P-C4' energy: -83.136 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -61.896 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -979.005669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.005669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.405669 (E_RNA) where: Base-Base interactions energy: -665.484 where: short stacking energy: -263.207 Base-Backbone interact. energy: -0.131 local terms energy: -309.791177 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -791.652706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.652706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.252706 (E_RNA) where: Base-Base interactions energy: -450.591 where: short stacking energy: -218.537 Base-Backbone interact. energy: 0.803 local terms energy: -300.465275 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -78.849 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -638.707203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.707203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707203 (E_RNA) where: Base-Base interactions energy: -324.258 where: short stacking energy: -160.579 Base-Backbone interact. energy: 4.048 local terms energy: -255.496850 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -72.115 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1438.443127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.443127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.643127 (E_RNA) where: Base-Base interactions energy: -907.449 where: short stacking energy: -398.057 Base-Backbone interact. energy: -1.317 local terms energy: -437.877738 where: bonds (distance) C4'-P energy: -88.573 bonds (distance) P-C4' energy: -86.472 flat angles C4'-P-C4' energy: -93.916 flat angles P-C4'-P energy: -61.101 tors. eta vs tors. theta energy: -107.816 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1353.602481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.602481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.402481 (E_RNA) where: Base-Base interactions energy: -849.533 where: short stacking energy: -368.330 Base-Backbone interact. energy: -1.275 local terms energy: -423.594518 where: bonds (distance) C4'-P energy: -79.052 bonds (distance) P-C4' energy: -84.444 flat angles C4'-P-C4' energy: -85.021 flat angles P-C4'-P energy: -65.345 tors. eta vs tors. theta energy: -109.732 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1389.015238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.015238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.015238 (E_RNA) where: Base-Base interactions energy: -863.414 where: short stacking energy: -377.700 Base-Backbone interact. energy: 1.122 local terms energy: -400.723139 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -70.301 flat angles C4'-P-C4' energy: -91.207 flat angles P-C4'-P energy: -70.694 tors. eta vs tors. theta energy: -106.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1304.614638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.614638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.214638 (E_RNA) where: Base-Base interactions energy: -822.209 where: short stacking energy: -339.255 Base-Backbone interact. energy: -2.243 local terms energy: -375.762480 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -84.510 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -103.830 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1265.616619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.616619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.416619 (E_RNA) where: Base-Base interactions energy: -740.035 where: short stacking energy: -316.084 Base-Backbone interact. energy: -0.056 local terms energy: -374.325699 where: bonds (distance) C4'-P energy: -87.819 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -75.918 flat angles P-C4'-P energy: -58.347 tors. eta vs tors. theta energy: -90.719 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1166.405824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.405824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.205824 (E_RNA) where: Base-Base interactions energy: -765.782 where: short stacking energy: -328.617 Base-Backbone interact. energy: -2.238 local terms energy: -373.185815 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -79.803 flat angles C4'-P-C4' energy: -84.170 flat angles P-C4'-P energy: -55.638 tors. eta vs tors. theta energy: -89.164 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1061.527462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.527462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.127462 (E_RNA) where: Base-Base interactions energy: -640.388 where: short stacking energy: -282.473 Base-Backbone interact. energy: 0.342 local terms energy: -335.082041 where: bonds (distance) C4'-P energy: -81.415 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -48.179 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -876.228175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.228175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.628175 (E_RNA) where: Base-Base interactions energy: -522.991 where: short stacking energy: -243.898 Base-Backbone interact. energy: 4.584 local terms energy: -300.221090 where: bonds (distance) C4'-P energy: -75.299 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -854.008238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.008238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.408238 (E_RNA) where: Base-Base interactions energy: -581.954 where: short stacking energy: -248.773 Base-Backbone interact. energy: 0.957 local terms energy: -269.410835 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -681.009952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.009952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.609952 (E_RNA) where: Base-Base interactions energy: -333.817 where: short stacking energy: -168.583 Base-Backbone interact. energy: -1.067 local terms energy: -259.726402 where: bonds (distance) C4'-P energy: -71.438 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1443.741732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.741732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.741732 (E_RNA) where: Base-Base interactions energy: -900.077 where: short stacking energy: -397.353 Base-Backbone interact. energy: -1.704 local terms energy: -451.961198 where: bonds (distance) C4'-P energy: -83.479 bonds (distance) P-C4' energy: -94.564 flat angles C4'-P-C4' energy: -94.232 flat angles P-C4'-P energy: -58.167 tors. eta vs tors. theta energy: -121.520 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1373.667856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.667856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.067856 (E_RNA) where: Base-Base interactions energy: -870.738 where: short stacking energy: -364.868 Base-Backbone interact. energy: -1.746 local terms energy: -425.583993 where: bonds (distance) C4'-P energy: -80.809 bonds (distance) P-C4' energy: -87.781 flat angles C4'-P-C4' energy: -83.828 flat angles P-C4'-P energy: -66.480 tors. eta vs tors. theta energy: -106.686 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1365.841030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.841030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.841030 (E_RNA) where: Base-Base interactions energy: -852.242 where: short stacking energy: -373.041 Base-Backbone interact. energy: -1.459 local terms energy: -386.140140 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -77.439 flat angles C4'-P-C4' energy: -85.501 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -102.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1321.273114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.273114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.473114 (E_RNA) where: Base-Base interactions energy: -801.301 where: short stacking energy: -354.705 Base-Backbone interact. energy: -2.951 local terms energy: -416.221571 where: bonds (distance) C4'-P energy: -86.576 bonds (distance) P-C4' energy: -81.917 flat angles C4'-P-C4' energy: -88.316 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -97.335 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1176.526146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.526146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.326146 (E_RNA) where: Base-Base interactions energy: -767.288 where: short stacking energy: -319.423 Base-Backbone interact. energy: -0.652 local terms energy: -383.386566 where: bonds (distance) C4'-P energy: -81.115 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -61.137 tors. eta vs tors. theta energy: -104.172 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1268.921293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.921293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.921293 (E_RNA) where: Base-Base interactions energy: -754.443 where: short stacking energy: -318.308 Base-Backbone interact. energy: 0.663 local terms energy: -344.140759 where: bonds (distance) C4'-P energy: -64.527 bonds (distance) P-C4' energy: -67.447 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -90.116 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1090.035599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.035599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.635599 (E_RNA) where: Base-Base interactions energy: -661.387 where: short stacking energy: -296.267 Base-Backbone interact. energy: -1.821 local terms energy: -340.427367 where: bonds (distance) C4'-P energy: -73.293 bonds (distance) P-C4' energy: -70.544 flat angles C4'-P-C4' energy: -80.247 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -882.489405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.489405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.289405 (E_RNA) where: Base-Base interactions energy: -540.975 where: short stacking energy: -251.488 Base-Backbone interact. energy: -1.238 local terms energy: -279.076044 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -67.442 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -817.016604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.016604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.816604 (E_RNA) where: Base-Base interactions energy: -524.416 where: short stacking energy: -209.506 Base-Backbone interact. energy: -0.961 local terms energy: -284.439099 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -74.413 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -665.185029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.185029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985029 (E_RNA) where: Base-Base interactions energy: -332.536 where: short stacking energy: -174.153 Base-Backbone interact. energy: -1.063 local terms energy: -261.385689 where: bonds (distance) C4'-P energy: -78.992 bonds (distance) P-C4' energy: -81.532 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1454.704684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.704684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.104684 (E_RNA) where: Base-Base interactions energy: -926.568 where: short stacking energy: -410.835 Base-Backbone interact. energy: 0.366 local terms energy: -434.902081 where: bonds (distance) C4'-P energy: -79.559 bonds (distance) P-C4' energy: -85.411 flat angles C4'-P-C4' energy: -91.109 flat angles P-C4'-P energy: -58.458 tors. eta vs tors. theta energy: -120.365 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1381.280704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.280704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.880704 (E_RNA) where: Base-Base interactions energy: -828.062 where: short stacking energy: -371.976 Base-Backbone interact. energy: 0.004 local terms energy: -430.822451 where: bonds (distance) C4'-P energy: -81.723 bonds (distance) P-C4' energy: -87.721 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -64.351 tors. eta vs tors. theta energy: -107.194 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1295.671904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.671904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.071904 (E_RNA) where: Base-Base interactions energy: -831.322 where: short stacking energy: -358.394 Base-Backbone interact. energy: -3.160 local terms energy: -385.589287 where: bonds (distance) C4'-P energy: -75.229 bonds (distance) P-C4' energy: -75.501 flat angles C4'-P-C4' energy: -79.066 flat angles P-C4'-P energy: -57.898 tors. eta vs tors. theta energy: -97.895 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1338.517966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.517966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.917966 (E_RNA) where: Base-Base interactions energy: -833.943 where: short stacking energy: -348.771 Base-Backbone interact. energy: -1.815 local terms energy: -400.160162 where: bonds (distance) C4'-P energy: -77.698 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -90.747 flat angles P-C4'-P energy: -56.712 tors. eta vs tors. theta energy: -107.433 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1186.249833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.249833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.649833 (E_RNA) where: Base-Base interactions energy: -766.117 where: short stacking energy: -341.516 Base-Backbone interact. energy: -1.353 local terms energy: -397.179975 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -82.316 flat angles C4'-P-C4' energy: -89.238 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -105.897 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1290.908448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.908448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.508448 (E_RNA) where: Base-Base interactions energy: -745.430 where: short stacking energy: -337.090 Base-Backbone interact. energy: -4.323 local terms energy: -373.755451 where: bonds (distance) C4'-P energy: -72.733 bonds (distance) P-C4' energy: -75.221 flat angles C4'-P-C4' energy: -80.387 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -97.229 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1131.391444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.391444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.591444 (E_RNA) where: Base-Base interactions energy: -683.473 where: short stacking energy: -293.674 Base-Backbone interact. energy: 3.169 local terms energy: -359.287166 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -83.683 flat angles C4'-P-C4' energy: -74.902 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -82.740 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -903.401358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.401358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.801358 (E_RNA) where: Base-Base interactions energy: -556.690 where: short stacking energy: -265.452 Base-Backbone interact. energy: 1.034 local terms energy: -299.144811 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -64.165 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -796.909200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.909200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.309200 (E_RNA) where: Base-Base interactions energy: -516.916 where: short stacking energy: -220.492 Base-Backbone interact. energy: 0.025 local terms energy: -276.417841 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -661.321984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921984 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -173.824 Base-Backbone interact. energy: -1.889 local terms energy: -233.857936 where: bonds (distance) C4'-P energy: -69.148 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1471.329708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.329708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.929708 (E_RNA) where: Base-Base interactions energy: -927.287 where: short stacking energy: -410.151 Base-Backbone interact. energy: -1.650 local terms energy: -455.993478 where: bonds (distance) C4'-P energy: -90.325 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -96.137 flat angles P-C4'-P energy: -63.136 tors. eta vs tors. theta energy: -127.192 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1414.437609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.437609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.637609 (E_RNA) where: Base-Base interactions energy: -843.399 where: short stacking energy: -389.439 Base-Backbone interact. energy: -2.049 local terms energy: -441.190257 where: bonds (distance) C4'-P energy: -80.696 bonds (distance) P-C4' energy: -95.331 flat angles C4'-P-C4' energy: -91.740 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -109.069 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1361.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.125642 (E_RNA) where: Base-Base interactions energy: -865.532 where: short stacking energy: -366.492 Base-Backbone interact. energy: -2.145 local terms energy: -387.448841 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -77.370 flat angles C4'-P-C4' energy: -87.400 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -102.755 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1278.598026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.598026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.398026 (E_RNA) where: Base-Base interactions energy: -832.369 where: short stacking energy: -347.200 Base-Backbone interact. energy: -0.754 local terms energy: -375.275135 where: bonds (distance) C4'-P energy: -81.407 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -78.018 flat angles P-C4'-P energy: -50.326 tors. eta vs tors. theta energy: -96.145 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1318.055460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.055460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.055460 (E_RNA) where: Base-Base interactions energy: -764.902 where: short stacking energy: -325.666 Base-Backbone interact. energy: -1.426 local terms energy: -371.728058 where: bonds (distance) C4'-P energy: -65.085 bonds (distance) P-C4' energy: -88.467 flat angles C4'-P-C4' energy: -76.030 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -88.929 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1154.760524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.760524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.160524 (E_RNA) where: Base-Base interactions energy: -759.421 where: short stacking energy: -325.360 Base-Backbone interact. energy: -1.031 local terms energy: -372.708427 where: bonds (distance) C4'-P energy: -72.118 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -96.842 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1059.360712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.360712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.160712 (E_RNA) where: Base-Base interactions energy: -652.675 where: short stacking energy: -264.855 Base-Backbone interact. energy: -0.879 local terms energy: -326.606690 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -76.250 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -922.733527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.733527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.733527 (E_RNA) where: Base-Base interactions energy: -557.876 where: short stacking energy: -250.212 Base-Backbone interact. energy: 1.253 local terms energy: -303.110178 where: bonds (distance) C4'-P energy: -71.914 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -819.511107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.511107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.311107 (E_RNA) where: Base-Base interactions energy: -526.203 where: short stacking energy: -226.928 Base-Backbone interact. energy: -1.558 local terms energy: -284.549808 where: bonds (distance) C4'-P energy: -68.701 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -710.072496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.072496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.272496 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -191.141 Base-Backbone interact. energy: -2.555 local terms energy: -273.460386 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1454.461960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.461960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.061960 (E_RNA) where: Base-Base interactions energy: -933.643 where: short stacking energy: -407.720 Base-Backbone interact. energy: -0.090 local terms energy: -434.328104 where: bonds (distance) C4'-P energy: -80.944 bonds (distance) P-C4' energy: -76.142 flat angles C4'-P-C4' energy: -97.281 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -120.759 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1365.285817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.285817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.285817 (E_RNA) where: Base-Base interactions energy: -829.570 where: short stacking energy: -356.506 Base-Backbone interact. energy: -1.371 local terms energy: -408.344820 where: bonds (distance) C4'-P energy: -83.465 bonds (distance) P-C4' energy: -80.966 flat angles C4'-P-C4' energy: -93.259 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -100.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1352.034909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.034909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.434909 (E_RNA) where: Base-Base interactions energy: -837.820 where: short stacking energy: -381.157 Base-Backbone interact. energy: -0.916 local terms energy: -410.699134 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -75.072 flat angles C4'-P-C4' energy: -85.068 flat angles P-C4'-P energy: -63.611 tors. eta vs tors. theta energy: -114.340 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1344.772307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.772307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.172307 (E_RNA) where: Base-Base interactions energy: -783.801 where: short stacking energy: -334.646 Base-Backbone interact. energy: -1.205 local terms energy: -385.165811 where: bonds (distance) C4'-P energy: -84.405 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -55.806 tors. eta vs tors. theta energy: -94.768 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1260.463085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.463085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.863085 (E_RNA) where: Base-Base interactions energy: -817.724 where: short stacking energy: -335.939 Base-Backbone interact. energy: 0.974 local terms energy: -377.113392 where: bonds (distance) C4'-P energy: -65.685 bonds (distance) P-C4' energy: -81.419 flat angles C4'-P-C4' energy: -79.752 flat angles P-C4'-P energy: -54.280 tors. eta vs tors. theta energy: -95.978 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1119.091440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.091440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.891440 (E_RNA) where: Base-Base interactions energy: -675.250 where: short stacking energy: -301.559 Base-Backbone interact. energy: -3.059 local terms energy: -352.581698 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -78.038 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -77.042 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1056.639611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.639611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.039611 (E_RNA) where: Base-Base interactions energy: -699.302 where: short stacking energy: -295.964 Base-Backbone interact. energy: -1.564 local terms energy: -325.173042 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -86.758 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -917.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.191291 (E_RNA) where: Base-Base interactions energy: -545.377 where: short stacking energy: -282.584 Base-Backbone interact. energy: -2.231 local terms energy: -323.582515 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -78.450 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -795.430342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.430342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.830342 (E_RNA) where: Base-Base interactions energy: -500.925 where: short stacking energy: -226.092 Base-Backbone interact. energy: -1.980 local terms energy: -288.925313 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -653.526529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.526529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.526529 (E_RNA) where: Base-Base interactions energy: -340.898 where: short stacking energy: -148.450 Base-Backbone interact. energy: -3.403 local terms energy: -219.225469 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1433.647478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.647478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.447478 (E_RNA) where: Base-Base interactions energy: -918.643 where: short stacking energy: -395.049 Base-Backbone interact. energy: 0.836 local terms energy: -427.640393 where: bonds (distance) C4'-P energy: -67.666 bonds (distance) P-C4' energy: -86.139 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -68.115 tors. eta vs tors. theta energy: -123.309 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1374.500610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.500610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.900610 (E_RNA) where: Base-Base interactions energy: -846.335 where: short stacking energy: -380.664 Base-Backbone interact. energy: -2.477 local terms energy: -405.089449 where: bonds (distance) C4'-P energy: -86.806 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -95.073 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -105.629 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1366.538686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.538686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.338686 (E_RNA) where: Base-Base interactions energy: -837.464 where: short stacking energy: -344.092 Base-Backbone interact. energy: -1.712 local terms energy: -421.162097 where: bonds (distance) C4'-P energy: -73.650 bonds (distance) P-C4' energy: -88.747 flat angles C4'-P-C4' energy: -92.582 flat angles P-C4'-P energy: -64.319 tors. eta vs tors. theta energy: -101.864 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1420.506384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.506384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.906384 (E_RNA) where: Base-Base interactions energy: -849.392 where: short stacking energy: -365.700 Base-Backbone interact. energy: 1.867 local terms energy: -398.381387 where: bonds (distance) C4'-P energy: -77.521 bonds (distance) P-C4' energy: -87.387 flat angles C4'-P-C4' energy: -79.517 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -106.322 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1305.253215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.253215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.453215 (E_RNA) where: Base-Base interactions energy: -835.140 where: short stacking energy: -371.847 Base-Backbone interact. energy: 1.103 local terms energy: -397.416235 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -74.654 flat angles C4'-P-C4' energy: -89.599 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -114.388 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1097.882337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.882337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.882337 (E_RNA) where: Base-Base interactions energy: -673.836 where: short stacking energy: -295.869 Base-Backbone interact. energy: -2.287 local terms energy: -340.758831 where: bonds (distance) C4'-P energy: -67.408 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -73.686 flat angles P-C4'-P energy: -63.222 tors. eta vs tors. theta energy: -77.207 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1039.284081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.284081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.084081 (E_RNA) where: Base-Base interactions energy: -679.672 where: short stacking energy: -304.177 Base-Backbone interact. energy: -1.512 local terms energy: -332.900846 where: bonds (distance) C4'-P energy: -73.610 bonds (distance) P-C4' energy: -85.240 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -928.463988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.463988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.263988 (E_RNA) where: Base-Base interactions energy: -532.441 where: short stacking energy: -244.700 Base-Backbone interact. energy: 0.561 local terms energy: -335.383888 where: bonds (distance) C4'-P energy: -79.282 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -57.402 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -773.550532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.550532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.950532 (E_RNA) where: Base-Base interactions energy: -482.646 where: short stacking energy: -223.094 Base-Backbone interact. energy: -2.681 local terms energy: -284.624030 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -64.204 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -602.941558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.941558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.541558 (E_RNA) where: Base-Base interactions energy: -285.104 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.519 local terms energy: -239.917900 where: bonds (distance) C4'-P energy: -64.376 bonds (distance) P-C4' energy: -74.343 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1444.258055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.258055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.858055 (E_RNA) where: Base-Base interactions energy: -916.144 where: short stacking energy: -405.098 Base-Backbone interact. energy: -3.398 local terms energy: -438.315728 where: bonds (distance) C4'-P energy: -71.579 bonds (distance) P-C4' energy: -82.898 flat angles C4'-P-C4' energy: -97.275 flat angles P-C4'-P energy: -62.406 tors. eta vs tors. theta energy: -124.157 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1397.984550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.984550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.584550 (E_RNA) where: Base-Base interactions energy: -830.051 where: short stacking energy: -346.436 Base-Backbone interact. energy: -0.631 local terms energy: -444.902185 where: bonds (distance) C4'-P energy: -88.379 bonds (distance) P-C4' energy: -97.473 flat angles C4'-P-C4' energy: -83.746 flat angles P-C4'-P energy: -65.834 tors. eta vs tors. theta energy: -109.470 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1349.941373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.941373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.741373 (E_RNA) where: Base-Base interactions energy: -842.596 where: short stacking energy: -381.282 Base-Backbone interact. energy: 1.686 local terms energy: -411.831780 where: bonds (distance) C4'-P energy: -75.101 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -92.236 flat angles P-C4'-P energy: -61.840 tors. eta vs tors. theta energy: -109.571 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1422.409456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.409456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.009456 (E_RNA) where: Base-Base interactions energy: -853.427 where: short stacking energy: -336.625 Base-Backbone interact. energy: -0.998 local terms energy: -391.585044 where: bonds (distance) C4'-P energy: -80.854 bonds (distance) P-C4' energy: -80.549 flat angles C4'-P-C4' energy: -76.749 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -106.838 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1214.846727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.846727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.646727 (E_RNA) where: Base-Base interactions energy: -767.981 where: short stacking energy: -344.059 Base-Backbone interact. energy: 8.022 local terms energy: -393.687226 where: bonds (distance) C4'-P energy: -75.515 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -85.094 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -97.392 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1064.048128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.048128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.248128 (E_RNA) where: Base-Base interactions energy: -642.971 where: short stacking energy: -294.418 Base-Backbone interact. energy: -1.449 local terms energy: -336.827701 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -75.120 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -989.889483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.889483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.889483 (E_RNA) where: Base-Base interactions energy: -632.876 where: short stacking energy: -282.201 Base-Backbone interact. energy: -0.583 local terms energy: -329.430447 where: bonds (distance) C4'-P energy: -74.968 bonds (distance) P-C4' energy: -78.559 flat angles C4'-P-C4' energy: -78.202 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -68.344 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -881.784092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.784092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.984092 (E_RNA) where: Base-Base interactions energy: -526.167 where: short stacking energy: -247.081 Base-Backbone interact. energy: -0.002 local terms energy: -290.815745 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -71.154 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -762.140579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.140579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.140579 (E_RNA) where: Base-Base interactions energy: -461.350 where: short stacking energy: -208.974 Base-Backbone interact. energy: 0.064 local terms energy: -291.854519 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -693.447023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.447023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447023 (E_RNA) where: Base-Base interactions energy: -317.971 where: short stacking energy: -141.129 Base-Backbone interact. energy: -2.853 local terms energy: -255.623489 where: bonds (distance) C4'-P energy: -66.560 bonds (distance) P-C4' energy: -76.208 flat angles C4'-P-C4' energy: -66.989 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1440.551704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.551704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.351704 (E_RNA) where: Base-Base interactions energy: -944.927 where: short stacking energy: -410.718 Base-Backbone interact. energy: -3.250 local terms energy: -404.174407 where: bonds (distance) C4'-P energy: -79.478 bonds (distance) P-C4' energy: -74.499 flat angles C4'-P-C4' energy: -82.698 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -116.215 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1377.518898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.518898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.318898 (E_RNA) where: Base-Base interactions energy: -834.971 where: short stacking energy: -380.243 Base-Backbone interact. energy: -1.067 local terms energy: -417.280574 where: bonds (distance) C4'-P energy: -71.567 bonds (distance) P-C4' energy: -87.424 flat angles C4'-P-C4' energy: -84.127 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -109.361 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1433.142499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.142499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.942499 (E_RNA) where: Base-Base interactions energy: -836.907 where: short stacking energy: -365.342 Base-Backbone interact. energy: -2.915 local terms energy: -415.120235 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -78.593 flat angles C4'-P-C4' energy: -86.706 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -113.536 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1317.475888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.475888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.875888 (E_RNA) where: Base-Base interactions energy: -807.297 where: short stacking energy: -354.390 Base-Backbone interact. energy: 1.344 local terms energy: -408.923058 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -88.401 flat angles C4'-P-C4' energy: -86.193 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -106.072 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1260.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.631712 (E_RNA) where: Base-Base interactions energy: -801.445 where: short stacking energy: -342.799 Base-Backbone interact. energy: -1.902 local terms energy: -381.285106 where: bonds (distance) C4'-P energy: -72.506 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -84.661 flat angles P-C4'-P energy: -61.250 tors. eta vs tors. theta energy: -100.060 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1042.363483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.363483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.963483 (E_RNA) where: Base-Base interactions energy: -627.653 where: short stacking energy: -291.626 Base-Backbone interact. energy: -3.332 local terms energy: -324.979339 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -77.249 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1055.860808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.860808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.860808 (E_RNA) where: Base-Base interactions energy: -648.702 where: short stacking energy: -284.692 Base-Backbone interact. energy: -0.826 local terms energy: -361.333357 where: bonds (distance) C4'-P energy: -74.829 bonds (distance) P-C4' energy: -73.595 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -55.856 tors. eta vs tors. theta energy: -79.368 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -917.589870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.589870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.189870 (E_RNA) where: Base-Base interactions energy: -560.143 where: short stacking energy: -247.055 Base-Backbone interact. energy: 0.245 local terms energy: -298.291507 where: bonds (distance) C4'-P energy: -58.342 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -71.993 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -746.269399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.269399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.069399 (E_RNA) where: Base-Base interactions energy: -382.689 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.298 local terms energy: -239.082298 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -82.216 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -737.608213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.608213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.008213 (E_RNA) where: Base-Base interactions energy: -484.800 where: short stacking energy: -216.542 Base-Backbone interact. energy: 8.584 local terms energy: -257.792550 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1455.954442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.954442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.754442 (E_RNA) where: Base-Base interactions energy: -920.579 where: short stacking energy: -392.207 Base-Backbone interact. energy: 2.293 local terms energy: -449.469204 where: bonds (distance) C4'-P energy: -81.172 bonds (distance) P-C4' energy: -84.414 flat angles C4'-P-C4' energy: -97.010 flat angles P-C4'-P energy: -72.073 tors. eta vs tors. theta energy: -114.800 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1476.270742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.270742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.070742 (E_RNA) where: Base-Base interactions energy: -877.872 where: short stacking energy: -350.507 Base-Backbone interact. energy: -4.109 local terms energy: -416.089903 where: bonds (distance) C4'-P energy: -89.828 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -89.080 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -98.026 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1350.303825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.303825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.303825 (E_RNA) where: Base-Base interactions energy: -792.946 where: short stacking energy: -375.505 Base-Backbone interact. energy: 0.051 local terms energy: -431.408225 where: bonds (distance) C4'-P energy: -84.525 bonds (distance) P-C4' energy: -72.602 flat angles C4'-P-C4' energy: -91.279 flat angles P-C4'-P energy: -66.574 tors. eta vs tors. theta energy: -116.429 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1308.204339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.204339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.004339 (E_RNA) where: Base-Base interactions energy: -828.107 where: short stacking energy: -357.272 Base-Backbone interact. energy: -1.997 local terms energy: -371.901000 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -86.732 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -109.117 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1254.324275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.324275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.924275 (E_RNA) where: Base-Base interactions energy: -806.572 where: short stacking energy: -323.050 Base-Backbone interact. energy: 1.136 local terms energy: -371.487717 where: bonds (distance) C4'-P energy: -70.039 bonds (distance) P-C4' energy: -69.965 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -55.141 tors. eta vs tors. theta energy: -97.042 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1106.618385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.618385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.018385 (E_RNA) where: Base-Base interactions energy: -703.178 where: short stacking energy: -311.244 Base-Backbone interact. energy: -4.292 local terms energy: -359.547629 where: bonds (distance) C4'-P energy: -73.990 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -89.129 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1000.524415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.524415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.324415 (E_RNA) where: Base-Base interactions energy: -591.607 where: short stacking energy: -247.073 Base-Backbone interact. energy: 0.515 local terms energy: -321.232598 where: bonds (distance) C4'-P energy: -65.834 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -75.063 flat angles P-C4'-P energy: -57.671 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -905.454277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.454277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.854277 (E_RNA) where: Base-Base interactions energy: -536.446 where: short stacking energy: -241.501 Base-Backbone interact. energy: -1.364 local terms energy: -310.043838 where: bonds (distance) C4'-P energy: -64.693 bonds (distance) P-C4' energy: -83.602 flat angles C4'-P-C4' energy: -71.554 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -780.778741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.778741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.178741 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -175.775 Base-Backbone interact. energy: -1.144 local terms energy: -244.246299 where: bonds (distance) C4'-P energy: -59.618 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -695.633780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.633780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.633780 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -178.194 Base-Backbone interact. energy: -2.171 local terms energy: -260.308970 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -73.893 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1491.873185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.873185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.073185 (E_RNA) where: Base-Base interactions energy: -889.300 where: short stacking energy: -364.099 Base-Backbone interact. energy: 0.632 local terms energy: -421.405345 where: bonds (distance) C4'-P energy: -83.441 bonds (distance) P-C4' energy: -78.246 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -114.597 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1385.825847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.825847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.625847 (E_RNA) where: Base-Base interactions energy: -872.909 where: short stacking energy: -373.296 Base-Backbone interact. energy: -2.316 local terms energy: -422.401414 where: bonds (distance) C4'-P energy: -82.013 bonds (distance) P-C4' energy: -82.491 flat angles C4'-P-C4' energy: -84.012 flat angles P-C4'-P energy: -65.671 tors. eta vs tors. theta energy: -108.214 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1367.354763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.354763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.354763 (E_RNA) where: Base-Base interactions energy: -806.382 where: short stacking energy: -364.512 Base-Backbone interact. energy: -2.961 local terms energy: -432.011523 where: bonds (distance) C4'-P energy: -87.246 bonds (distance) P-C4' energy: -87.912 flat angles C4'-P-C4' energy: -91.103 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -110.059 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1322.151635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.151635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.751635 (E_RNA) where: Base-Base interactions energy: -810.012 where: short stacking energy: -345.256 Base-Backbone interact. energy: -3.730 local terms energy: -404.009516 where: bonds (distance) C4'-P energy: -88.030 bonds (distance) P-C4' energy: -85.680 flat angles C4'-P-C4' energy: -84.844 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -102.612 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1264.776412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.776412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.576412 (E_RNA) where: Base-Base interactions energy: -822.497 where: short stacking energy: -316.323 Base-Backbone interact. energy: 2.447 local terms energy: -365.526725 where: bonds (distance) C4'-P energy: -74.180 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1096.403674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.403674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.803674 (E_RNA) where: Base-Base interactions energy: -709.044 where: short stacking energy: -296.731 Base-Backbone interact. energy: -0.881 local terms energy: -346.878635 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -72.949 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -85.815 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1007.927129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.927129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.927129 (E_RNA) where: Base-Base interactions energy: -625.201 where: short stacking energy: -268.386 Base-Backbone interact. energy: -2.216 local terms energy: -290.510073 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -72.495 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -884.595309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.595309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.995309 (E_RNA) where: Base-Base interactions energy: -529.158 where: short stacking energy: -257.316 Base-Backbone interact. energy: 0.320 local terms energy: -298.157486 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -77.083 flat angles C4'-P-C4' energy: -71.776 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -763.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.693048 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -154.137 Base-Backbone interact. energy: 3.049 local terms energy: -253.038253 where: bonds (distance) C4'-P energy: -77.277 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -682.462680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.462680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.062680 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -188.664 Base-Backbone interact. energy: -2.073 local terms energy: -261.151439 where: bonds (distance) C4'-P energy: -76.123 bonds (distance) P-C4' energy: -68.817 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1528.528931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.528931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.928931 (E_RNA) where: Base-Base interactions energy: -921.705 where: short stacking energy: -379.114 Base-Backbone interact. energy: -1.804 local terms energy: -430.419377 where: bonds (distance) C4'-P energy: -86.292 bonds (distance) P-C4' energy: -81.233 flat angles C4'-P-C4' energy: -93.826 flat angles P-C4'-P energy: -62.305 tors. eta vs tors. theta energy: -106.763 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1380.987921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.987921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.187921 (E_RNA) where: Base-Base interactions energy: -870.163 where: short stacking energy: -384.184 Base-Backbone interact. energy: -1.520 local terms energy: -426.505552 where: bonds (distance) C4'-P energy: -75.691 bonds (distance) P-C4' energy: -81.899 flat angles C4'-P-C4' energy: -93.939 flat angles P-C4'-P energy: -63.280 tors. eta vs tors. theta energy: -111.697 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1387.434596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.434596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.234596 (E_RNA) where: Base-Base interactions energy: -853.117 where: short stacking energy: -369.353 Base-Backbone interact. energy: 1.205 local terms energy: -411.322123 where: bonds (distance) C4'-P energy: -77.397 bonds (distance) P-C4' energy: -77.024 flat angles C4'-P-C4' energy: -89.460 flat angles P-C4'-P energy: -56.763 tors. eta vs tors. theta energy: -110.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1330.213235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.213235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.013235 (E_RNA) where: Base-Base interactions energy: -848.647 where: short stacking energy: -355.444 Base-Backbone interact. energy: -0.021 local terms energy: -366.345245 where: bonds (distance) C4'-P energy: -66.163 bonds (distance) P-C4' energy: -66.976 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -102.615 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1243.551495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.551495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.351495 (E_RNA) where: Base-Base interactions energy: -774.106 where: short stacking energy: -324.799 Base-Backbone interact. energy: -2.037 local terms energy: -397.208335 where: bonds (distance) C4'-P energy: -80.849 bonds (distance) P-C4' energy: -77.608 flat angles C4'-P-C4' energy: -90.802 flat angles P-C4'-P energy: -56.574 tors. eta vs tors. theta energy: -91.376 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1112.536740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.536740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.736740 (E_RNA) where: Base-Base interactions energy: -710.230 where: short stacking energy: -316.144 Base-Backbone interact. energy: -3.088 local terms energy: -352.418513 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -77.429 flat angles C4'-P-C4' energy: -75.863 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -87.202 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -946.024087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.024087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.024087 (E_RNA) where: Base-Base interactions energy: -543.785 where: short stacking energy: -230.122 Base-Backbone interact. energy: 0.424 local terms energy: -312.663490 where: bonds (distance) C4'-P energy: -69.491 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -52.968 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -909.963645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.963645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.163645 (E_RNA) where: Base-Base interactions energy: -532.707 where: short stacking energy: -259.625 Base-Backbone interact. energy: 0.817 local terms energy: -313.273492 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -76.581 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -732.223843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.223843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223843 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -180.591 Base-Backbone interact. energy: 0.102 local terms energy: -261.555459 where: bonds (distance) C4'-P energy: -83.272 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -616.834731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.834731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234731 (E_RNA) where: Base-Base interactions energy: -346.789 where: short stacking energy: -168.000 Base-Backbone interact. energy: -2.093 local terms energy: -255.353034 where: bonds (distance) C4'-P energy: -75.015 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1510.121580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.121580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.921580 (E_RNA) where: Base-Base interactions energy: -901.650 where: short stacking energy: -368.814 Base-Backbone interact. energy: 0.286 local terms energy: -430.556977 where: bonds (distance) C4'-P energy: -81.860 bonds (distance) P-C4' energy: -83.795 flat angles C4'-P-C4' energy: -87.321 flat angles P-C4'-P energy: -69.281 tors. eta vs tors. theta energy: -108.300 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1387.598283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.598283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.598283 (E_RNA) where: Base-Base interactions energy: -906.483 where: short stacking energy: -382.809 Base-Backbone interact. energy: -3.487 local terms energy: -405.628124 where: bonds (distance) C4'-P energy: -72.354 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -83.013 flat angles P-C4'-P energy: -60.560 tors. eta vs tors. theta energy: -110.839 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1373.181270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.181270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.181270 (E_RNA) where: Base-Base interactions energy: -854.269 where: short stacking energy: -379.509 Base-Backbone interact. energy: -1.163 local terms energy: -391.748713 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -83.344 flat angles C4'-P-C4' energy: -82.098 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -101.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1314.371019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.371019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.371019 (E_RNA) where: Base-Base interactions energy: -818.613 where: short stacking energy: -357.748 Base-Backbone interact. energy: -0.471 local terms energy: -387.286515 where: bonds (distance) C4'-P energy: -77.660 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -91.335 flat angles P-C4'-P energy: -61.188 tors. eta vs tors. theta energy: -94.708 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1231.576048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.576048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.376048 (E_RNA) where: Base-Base interactions energy: -786.515 where: short stacking energy: -331.782 Base-Backbone interact. energy: -2.744 local terms energy: -372.116629 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -79.337 flat angles C4'-P-C4' energy: -82.719 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1099.016851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.016851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.416851 (E_RNA) where: Base-Base interactions energy: -681.818 where: short stacking energy: -303.971 Base-Backbone interact. energy: -3.592 local terms energy: -374.006786 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -74.155 flat angles C4'-P-C4' energy: -89.452 flat angles P-C4'-P energy: -57.478 tors. eta vs tors. theta energy: -85.314 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -939.057590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.057590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.257590 (E_RNA) where: Base-Base interactions energy: -547.260 where: short stacking energy: -252.233 Base-Backbone interact. energy: -0.534 local terms energy: -299.463589 where: bonds (distance) C4'-P energy: -76.021 bonds (distance) P-C4' energy: -74.703 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -900.462733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.462733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.462733 (E_RNA) where: Base-Base interactions energy: -528.311 where: short stacking energy: -235.316 Base-Backbone interact. energy: 0.916 local terms energy: -319.067400 where: bonds (distance) C4'-P energy: -74.284 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -764.998652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.998652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.198652 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -189.069 Base-Backbone interact. energy: -0.883 local terms energy: -257.348109 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -80.285 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -624.349368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.349368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.949368 (E_RNA) where: Base-Base interactions energy: -338.373 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.704 local terms energy: -261.872582 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -76.364 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1499.906624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.906624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.706624 (E_RNA) where: Base-Base interactions energy: -881.933 where: short stacking energy: -361.457 Base-Backbone interact. energy: -3.211 local terms energy: -436.562745 where: bonds (distance) C4'-P energy: -80.141 bonds (distance) P-C4' energy: -89.870 flat angles C4'-P-C4' energy: -96.478 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -112.097 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1412.332112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.332112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.332112 (E_RNA) where: Base-Base interactions energy: -905.199 where: short stacking energy: -388.856 Base-Backbone interact. energy: -2.268 local terms energy: -423.865131 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -86.918 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -58.559 tors. eta vs tors. theta energy: -115.568 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1408.068896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.068896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.868896 (E_RNA) where: Base-Base interactions energy: -878.167 where: short stacking energy: -380.615 Base-Backbone interact. energy: -2.772 local terms energy: -402.930218 where: bonds (distance) C4'-P energy: -74.743 bonds (distance) P-C4' energy: -77.026 flat angles C4'-P-C4' energy: -89.619 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -105.798 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1324.624196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.624196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.024196 (E_RNA) where: Base-Base interactions energy: -813.390 where: short stacking energy: -327.603 Base-Backbone interact. energy: -1.412 local terms energy: -389.221691 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -85.520 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -102.343 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1234.849947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.849947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.649947 (E_RNA) where: Base-Base interactions energy: -786.923 where: short stacking energy: -342.329 Base-Backbone interact. energy: -2.631 local terms energy: -375.095822 where: bonds (distance) C4'-P energy: -67.334 bonds (distance) P-C4' energy: -70.367 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -66.561 tors. eta vs tors. theta energy: -96.133 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1129.427838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.427838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.827838 (E_RNA) where: Base-Base interactions energy: -707.435 where: short stacking energy: -321.693 Base-Backbone interact. energy: -2.236 local terms energy: -380.156829 where: bonds (distance) C4'-P energy: -81.883 bonds (distance) P-C4' energy: -80.553 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -93.288 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -977.505984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.505984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.705984 (E_RNA) where: Base-Base interactions energy: -576.558 where: short stacking energy: -256.341 Base-Backbone interact. energy: -0.602 local terms energy: -308.545480 where: bonds (distance) C4'-P energy: -61.181 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -893.662456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.662456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.862456 (E_RNA) where: Base-Base interactions energy: -505.481 where: short stacking energy: -228.198 Base-Backbone interact. energy: -3.334 local terms energy: -329.047441 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -59.956 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -751.210426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.210426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.810426 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -188.744 Base-Backbone interact. energy: 0.787 local terms energy: -230.258522 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -70.811 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -636.443027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.443027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243027 (E_RNA) where: Base-Base interactions energy: -353.329 where: short stacking energy: -184.301 Base-Backbone interact. energy: -1.527 local terms energy: -256.386979 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -77.355 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1531.899595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.899595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.499595 (E_RNA) where: Base-Base interactions energy: -915.713 where: short stacking energy: -381.540 Base-Backbone interact. energy: 0.452 local terms energy: -440.238972 where: bonds (distance) C4'-P energy: -81.695 bonds (distance) P-C4' energy: -85.169 flat angles C4'-P-C4' energy: -93.715 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -121.625 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1415.607941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.607941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.407941 (E_RNA) where: Base-Base interactions energy: -913.426 where: short stacking energy: -381.381 Base-Backbone interact. energy: 1.785 local terms energy: -424.766418 where: bonds (distance) C4'-P energy: -82.337 bonds (distance) P-C4' energy: -79.059 flat angles C4'-P-C4' energy: -78.761 flat angles P-C4'-P energy: -68.352 tors. eta vs tors. theta energy: -116.258 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1412.346491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.346491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.146491 (E_RNA) where: Base-Base interactions energy: -870.205 where: short stacking energy: -373.276 Base-Backbone interact. energy: 0.313 local terms energy: -418.255188 where: bonds (distance) C4'-P energy: -83.351 bonds (distance) P-C4' energy: -77.088 flat angles C4'-P-C4' energy: -95.394 flat angles P-C4'-P energy: -58.230 tors. eta vs tors. theta energy: -104.193 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1304.683802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.683802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.883802 (E_RNA) where: Base-Base interactions energy: -794.181 where: short stacking energy: -338.953 Base-Backbone interact. energy: -0.999 local terms energy: -390.703403 where: bonds (distance) C4'-P energy: -66.184 bonds (distance) P-C4' energy: -81.522 flat angles C4'-P-C4' energy: -82.429 flat angles P-C4'-P energy: -61.307 tors. eta vs tors. theta energy: -99.261 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1280.672335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.672335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.472335 (E_RNA) where: Base-Base interactions energy: -829.485 where: short stacking energy: -350.402 Base-Backbone interact. energy: -2.215 local terms energy: -369.771572 where: bonds (distance) C4'-P energy: -79.387 bonds (distance) P-C4' energy: -72.439 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -90.886 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1124.566973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.566973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.366973 (E_RNA) where: Base-Base interactions energy: -713.117 where: short stacking energy: -305.779 Base-Backbone interact. energy: -2.178 local terms energy: -375.072097 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -80.265 flat angles C4'-P-C4' energy: -76.082 flat angles P-C4'-P energy: -56.011 tors. eta vs tors. theta energy: -99.545 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1010.083413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.083413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.683413 (E_RNA) where: Base-Base interactions energy: -596.788 where: short stacking energy: -262.600 Base-Backbone interact. energy: -1.117 local terms energy: -316.778529 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -80.371 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -860.133662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.133662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.333662 (E_RNA) where: Base-Base interactions energy: -522.171 where: short stacking energy: -243.877 Base-Backbone interact. energy: -1.342 local terms energy: -280.820490 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -820.384973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.384973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.584973 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -204.290 Base-Backbone interact. energy: -0.157 local terms energy: -300.971051 where: bonds (distance) C4'-P energy: -87.852 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -716.350316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.350316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.150316 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -171.360 Base-Backbone interact. energy: 0.855 local terms energy: -249.454232 where: bonds (distance) C4'-P energy: -71.448 bonds (distance) P-C4' energy: -69.996 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1514.907195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.907195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.507195 (E_RNA) where: Base-Base interactions energy: -912.880 where: short stacking energy: -376.121 Base-Backbone interact. energy: -2.109 local terms energy: -423.517958 where: bonds (distance) C4'-P energy: -81.307 bonds (distance) P-C4' energy: -90.102 flat angles C4'-P-C4' energy: -92.138 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -105.985 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1430.043911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.043911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.243911 (E_RNA) where: Base-Base interactions energy: -879.045 where: short stacking energy: -390.461 Base-Backbone interact. energy: -1.728 local terms energy: -421.471005 where: bonds (distance) C4'-P energy: -80.191 bonds (distance) P-C4' energy: -80.097 flat angles C4'-P-C4' energy: -87.554 flat angles P-C4'-P energy: -56.188 tors. eta vs tors. theta energy: -117.441 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1381.804050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.804050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.004050 (E_RNA) where: Base-Base interactions energy: -904.378 where: short stacking energy: -389.034 Base-Backbone interact. energy: -3.743 local terms energy: -390.882528 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -73.885 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -51.482 tors. eta vs tors. theta energy: -118.112 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1336.867076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.867076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.067076 (E_RNA) where: Base-Base interactions energy: -823.011 where: short stacking energy: -348.081 Base-Backbone interact. energy: -0.375 local terms energy: -385.681250 where: bonds (distance) C4'-P energy: -81.729 bonds (distance) P-C4' energy: -74.743 flat angles C4'-P-C4' energy: -82.942 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -94.383 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1242.874750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.874750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.274750 (E_RNA) where: Base-Base interactions energy: -806.792 where: short stacking energy: -351.653 Base-Backbone interact. energy: -0.962 local terms energy: -359.520560 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -84.544 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -96.320 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1119.450327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.450327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.050327 (E_RNA) where: Base-Base interactions energy: -713.225 where: short stacking energy: -316.057 Base-Backbone interact. energy: 0.656 local terms energy: -365.481172 where: bonds (distance) C4'-P energy: -66.641 bonds (distance) P-C4' energy: -68.379 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -87.095 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1027.172623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.172623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.172623 (E_RNA) where: Base-Base interactions energy: -604.569 where: short stacking energy: -288.901 Base-Backbone interact. energy: -0.721 local terms energy: -331.881849 where: bonds (distance) C4'-P energy: -74.417 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -67.848 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -81.077 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -887.871957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.871957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.271957 (E_RNA) where: Base-Base interactions energy: -447.324 where: short stacking energy: -199.389 Base-Backbone interact. energy: 0.237 local terms energy: -302.185345 where: bonds (distance) C4'-P energy: -68.116 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -846.080322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.080322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.480322 (E_RNA) where: Base-Base interactions energy: -520.727 where: short stacking energy: -258.703 Base-Backbone interact. energy: 3.716 local terms energy: -271.468993 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -75.518 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -734.116687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.116687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.116687 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -180.078 Base-Backbone interact. energy: 3.252 local terms energy: -261.522236 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1540.059549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.059549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.059549 (E_RNA) where: Base-Base interactions energy: -946.282 where: short stacking energy: -396.121 Base-Backbone interact. energy: -0.122 local terms energy: -422.655312 where: bonds (distance) C4'-P energy: -74.334 bonds (distance) P-C4' energy: -73.869 flat angles C4'-P-C4' energy: -91.165 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -115.333 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1420.071958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.071958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.671958 (E_RNA) where: Base-Base interactions energy: -875.251 where: short stacking energy: -378.081 Base-Backbone interact. energy: -2.996 local terms energy: -419.424824 where: bonds (distance) C4'-P energy: -76.648 bonds (distance) P-C4' energy: -83.549 flat angles C4'-P-C4' energy: -87.296 flat angles P-C4'-P energy: -61.842 tors. eta vs tors. theta energy: -110.090 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1388.284683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.284683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.884683 (E_RNA) where: Base-Base interactions energy: -904.699 where: short stacking energy: -389.642 Base-Backbone interact. energy: 0.131 local terms energy: -406.316222 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -62.737 tors. eta vs tors. theta energy: -120.764 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1323.570900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.570900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.170900 (E_RNA) where: Base-Base interactions energy: -810.371 where: short stacking energy: -356.798 Base-Backbone interact. energy: 0.024 local terms energy: -390.824608 where: bonds (distance) C4'-P energy: -73.715 bonds (distance) P-C4' energy: -81.140 flat angles C4'-P-C4' energy: -83.935 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -101.504 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1239.769235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.769235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.169235 (E_RNA) where: Base-Base interactions energy: -790.968 where: short stacking energy: -338.138 Base-Backbone interact. energy: -2.142 local terms energy: -371.058821 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -74.913 flat angles C4'-P-C4' energy: -82.386 flat angles P-C4'-P energy: -57.075 tors. eta vs tors. theta energy: -91.763 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1145.681508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.681508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.481508 (E_RNA) where: Base-Base interactions energy: -734.074 where: short stacking energy: -321.906 Base-Backbone interact. energy: 1.537 local terms energy: -369.944037 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -81.303 flat angles C4'-P-C4' energy: -87.012 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -91.625 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1022.278561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.278561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.678561 (E_RNA) where: Base-Base interactions energy: -597.361 where: short stacking energy: -269.860 Base-Backbone interact. energy: -1.666 local terms energy: -329.650684 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -81.573 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -68.880 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -895.606599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.606599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.206599 (E_RNA) where: Base-Base interactions energy: -443.609 where: short stacking energy: -213.418 Base-Backbone interact. energy: 1.244 local terms energy: -312.841396 where: bonds (distance) C4'-P energy: -65.240 bonds (distance) P-C4' energy: -77.370 flat angles C4'-P-C4' energy: -69.186 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -798.612092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.612092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.412092 (E_RNA) where: Base-Base interactions energy: -490.089 where: short stacking energy: -210.234 Base-Backbone interact. energy: 0.291 local terms energy: -256.614660 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -78.885 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -813.779446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.779446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.779446 (E_RNA) where: Base-Base interactions energy: -478.938 where: short stacking energy: -198.612 Base-Backbone interact. energy: 4.612 local terms energy: -285.453714 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1545.962467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.962467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.562467 (E_RNA) where: Base-Base interactions energy: -937.812 where: short stacking energy: -387.685 Base-Backbone interact. energy: -2.095 local terms energy: -429.655848 where: bonds (distance) C4'-P energy: -88.362 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -88.326 flat angles P-C4'-P energy: -63.960 tors. eta vs tors. theta energy: -116.453 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1439.235488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.235488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.235488 (E_RNA) where: Base-Base interactions energy: -906.538 where: short stacking energy: -393.626 Base-Backbone interact. energy: -2.239 local terms energy: -404.458544 where: bonds (distance) C4'-P energy: -84.563 bonds (distance) P-C4' energy: -79.673 flat angles C4'-P-C4' energy: -86.366 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -107.066 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1360.711540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.711540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.711540 (E_RNA) where: Base-Base interactions energy: -861.726 where: short stacking energy: -369.006 Base-Backbone interact. energy: -0.254 local terms energy: -417.731419 where: bonds (distance) C4'-P energy: -78.989 bonds (distance) P-C4' energy: -82.666 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -111.911 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1321.815206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.815206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.415206 (E_RNA) where: Base-Base interactions energy: -809.945 where: short stacking energy: -357.279 Base-Backbone interact. energy: -0.345 local terms energy: -389.125706 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -82.463 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -104.294 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1224.346533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.346533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.746533 (E_RNA) where: Base-Base interactions energy: -780.158 where: short stacking energy: -337.825 Base-Backbone interact. energy: -2.767 local terms energy: -365.822305 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -76.135 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -98.543 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1168.895401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.895401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.495401 (E_RNA) where: Base-Base interactions energy: -750.877 where: short stacking energy: -310.265 Base-Backbone interact. energy: -1.687 local terms energy: -374.930746 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -73.908 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -93.420 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1075.327957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.327957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.127957 (E_RNA) where: Base-Base interactions energy: -649.460 where: short stacking energy: -270.614 Base-Backbone interact. energy: -3.173 local terms energy: -325.495738 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -57.525 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -997.225506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.225506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.625506 (E_RNA) where: Base-Base interactions energy: -534.042 where: short stacking energy: -238.912 Base-Backbone interact. energy: 1.911 local terms energy: -299.494268 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -788.750434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.750434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.150434 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -200.288 Base-Backbone interact. energy: -0.156 local terms energy: -273.652079 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -837.571071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.571071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.371071 (E_RNA) where: Base-Base interactions energy: -478.022 where: short stacking energy: -219.916 Base-Backbone interact. energy: -1.924 local terms energy: -287.425584 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -70.924 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1539.819339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.819339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.819339 (E_RNA) where: Base-Base interactions energy: -927.905 where: short stacking energy: -392.787 Base-Backbone interact. energy: -2.072 local terms energy: -438.842212 where: bonds (distance) C4'-P energy: -78.522 bonds (distance) P-C4' energy: -85.182 flat angles C4'-P-C4' energy: -93.931 flat angles P-C4'-P energy: -68.285 tors. eta vs tors. theta energy: -112.922 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1427.301890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.301890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.301890 (E_RNA) where: Base-Base interactions energy: -874.680 where: short stacking energy: -381.079 Base-Backbone interact. energy: -2.932 local terms energy: -423.690284 where: bonds (distance) C4'-P energy: -76.324 bonds (distance) P-C4' energy: -89.083 flat angles C4'-P-C4' energy: -91.394 flat angles P-C4'-P energy: -56.048 tors. eta vs tors. theta energy: -110.840 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1386.521714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.521714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.521714 (E_RNA) where: Base-Base interactions energy: -889.021 where: short stacking energy: -372.058 Base-Backbone interact. energy: 0.436 local terms energy: -416.937002 where: bonds (distance) C4'-P energy: -89.777 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -84.361 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -113.727 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1301.167057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.167057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.367057 (E_RNA) where: Base-Base interactions energy: -811.596 where: short stacking energy: -345.766 Base-Backbone interact. energy: -0.216 local terms energy: -361.554910 where: bonds (distance) C4'-P energy: -75.969 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -85.475 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -99.597 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1257.617891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.617891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.417891 (E_RNA) where: Base-Base interactions energy: -790.120 where: short stacking energy: -334.583 Base-Backbone interact. energy: -1.178 local terms energy: -387.119738 where: bonds (distance) C4'-P energy: -68.350 bonds (distance) P-C4' energy: -85.370 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -61.474 tors. eta vs tors. theta energy: -89.067 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1186.968932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.968932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.968932 (E_RNA) where: Base-Base interactions energy: -761.638 where: short stacking energy: -305.409 Base-Backbone interact. energy: -2.441 local terms energy: -377.889897 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -73.634 flat angles C4'-P-C4' energy: -92.946 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -98.716 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1128.946819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.946819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.346819 (E_RNA) where: Base-Base interactions energy: -725.149 where: short stacking energy: -302.791 Base-Backbone interact. energy: 8.292 local terms energy: -318.489565 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -62.715 flat angles C4'-P-C4' energy: -70.332 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -78.406 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -988.783275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.783275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.183275 (E_RNA) where: Base-Base interactions energy: -516.855 where: short stacking energy: -227.276 Base-Backbone interact. energy: 0.480 local terms energy: -306.808440 where: bonds (distance) C4'-P energy: -68.166 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -70.610 flat angles P-C4'-P energy: -56.055 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -870.914736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.914736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.314736 (E_RNA) where: Base-Base interactions energy: -505.934 where: short stacking energy: -230.353 Base-Backbone interact. energy: 1.609 local terms energy: -299.989279 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -73.247 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -802.333316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.333316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.333316 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -195.188 Base-Backbone interact. energy: -0.786 local terms energy: -266.783707 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -75.674 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1515.052960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.052960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.052960 (E_RNA) where: Base-Base interactions energy: -904.178 where: short stacking energy: -380.378 Base-Backbone interact. energy: 0.579 local terms energy: -431.453360 where: bonds (distance) C4'-P energy: -86.738 bonds (distance) P-C4' energy: -87.178 flat angles C4'-P-C4' energy: -87.513 flat angles P-C4'-P energy: -62.701 tors. eta vs tors. theta energy: -107.323 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1410.624717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.624717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.424717 (E_RNA) where: Base-Base interactions energy: -872.713 where: short stacking energy: -388.524 Base-Backbone interact. energy: -2.235 local terms energy: -411.476706 where: bonds (distance) C4'-P energy: -69.987 bonds (distance) P-C4' energy: -78.898 flat angles C4'-P-C4' energy: -93.376 flat angles P-C4'-P energy: -58.212 tors. eta vs tors. theta energy: -111.003 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1380.000955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.000955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.800955 (E_RNA) where: Base-Base interactions energy: -870.457 where: short stacking energy: -370.906 Base-Backbone interact. energy: -5.171 local terms energy: -416.172863 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -78.314 flat angles C4'-P-C4' energy: -87.000 flat angles P-C4'-P energy: -66.095 tors. eta vs tors. theta energy: -115.790 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1326.033906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.033906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.033906 (E_RNA) where: Base-Base interactions energy: -816.622 where: short stacking energy: -348.916 Base-Backbone interact. energy: -0.177 local terms energy: -383.234663 where: bonds (distance) C4'-P energy: -73.455 bonds (distance) P-C4' energy: -78.363 flat angles C4'-P-C4' energy: -81.072 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -92.766 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1226.619010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.619010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.419010 (E_RNA) where: Base-Base interactions energy: -767.241 where: short stacking energy: -324.862 Base-Backbone interact. energy: -1.208 local terms energy: -378.969360 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -83.843 flat angles P-C4'-P energy: -59.857 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1160.747845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.747845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.547845 (E_RNA) where: Base-Base interactions energy: -740.807 where: short stacking energy: -332.357 Base-Backbone interact. energy: -0.985 local terms energy: -375.755082 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -80.926 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -61.009 tors. eta vs tors. theta energy: -97.065 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1095.883108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.883108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.083108 (E_RNA) where: Base-Base interactions energy: -671.660 where: short stacking energy: -277.749 Base-Backbone interact. energy: 2.229 local terms energy: -334.652095 where: bonds (distance) C4'-P energy: -71.677 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -70.711 flat angles P-C4'-P energy: -51.653 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1005.206304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.206304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.406304 (E_RNA) where: Base-Base interactions energy: -524.227 where: short stacking energy: -227.154 Base-Backbone interact. energy: -1.671 local terms energy: -306.508327 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -864.276607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.276607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.876607 (E_RNA) where: Base-Base interactions energy: -518.826 where: short stacking energy: -238.823 Base-Backbone interact. energy: 0.852 local terms energy: -286.902989 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -830.775603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.775603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.775603 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -201.354 Base-Backbone interact. energy: -2.180 local terms energy: -296.899885 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -79.997 flat angles C4'-P-C4' energy: -68.544 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1527.162885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.162885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.162885 (E_RNA) where: Base-Base interactions energy: -905.753 where: short stacking energy: -377.751 Base-Backbone interact. energy: -2.068 local terms energy: -439.342093 where: bonds (distance) C4'-P energy: -90.739 bonds (distance) P-C4' energy: -79.960 flat angles C4'-P-C4' energy: -97.366 flat angles P-C4'-P energy: -60.196 tors. eta vs tors. theta energy: -111.081 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1430.683723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.683723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.683723 (E_RNA) where: Base-Base interactions energy: -888.007 where: short stacking energy: -385.230 Base-Backbone interact. energy: 1.225 local terms energy: -417.901651 where: bonds (distance) C4'-P energy: -78.680 bonds (distance) P-C4' energy: -76.947 flat angles C4'-P-C4' energy: -94.888 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -110.993 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1387.296415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.296415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.696415 (E_RNA) where: Base-Base interactions energy: -891.610 where: short stacking energy: -383.442 Base-Backbone interact. energy: -2.508 local terms energy: -408.578485 where: bonds (distance) C4'-P energy: -74.298 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -93.790 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -109.575 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1346.928603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.928603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.528603 (E_RNA) where: Base-Base interactions energy: -809.640 where: short stacking energy: -342.639 Base-Backbone interact. energy: -2.060 local terms energy: -412.828528 where: bonds (distance) C4'-P energy: -83.909 bonds (distance) P-C4' energy: -81.343 flat angles C4'-P-C4' energy: -76.313 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -110.995 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1154.353428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.353428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.553428 (E_RNA) where: Base-Base interactions energy: -741.992 where: short stacking energy: -306.195 Base-Backbone interact. energy: -1.703 local terms energy: -363.857844 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -81.000 flat angles C4'-P-C4' energy: -82.123 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -87.868 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1198.523973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.523973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.723973 (E_RNA) where: Base-Base interactions energy: -777.813 where: short stacking energy: -306.129 Base-Backbone interact. energy: -1.425 local terms energy: -345.486569 where: bonds (distance) C4'-P energy: -63.739 bonds (distance) P-C4' energy: -74.824 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1082.963630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.963630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.363630 (E_RNA) where: Base-Base interactions energy: -688.007 where: short stacking energy: -289.214 Base-Backbone interact. energy: 0.574 local terms energy: -301.930989 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -67.164 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1019.093530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.093530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.493530 (E_RNA) where: Base-Base interactions energy: -528.883 where: short stacking energy: -245.115 Base-Backbone interact. energy: -1.700 local terms energy: -313.909764 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -61.651 flat angles C4'-P-C4' energy: -75.408 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -885.276920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.276920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.076920 (E_RNA) where: Base-Base interactions energy: -496.308 where: short stacking energy: -229.568 Base-Backbone interact. energy: -1.108 local terms energy: -290.660683 where: bonds (distance) C4'-P energy: -59.834 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -75.169 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -799.946798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.946798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.746798 (E_RNA) where: Base-Base interactions energy: -487.794 where: short stacking energy: -205.429 Base-Backbone interact. energy: 2.342 local terms energy: -253.294492 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1529.447479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.447479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.847479 (E_RNA) where: Base-Base interactions energy: -923.011 where: short stacking energy: -393.267 Base-Backbone interact. energy: -1.561 local terms energy: -421.275670 where: bonds (distance) C4'-P energy: -78.485 bonds (distance) P-C4' energy: -79.761 flat angles C4'-P-C4' energy: -84.775 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -121.322 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1411.148132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.148132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.748132 (E_RNA) where: Base-Base interactions energy: -912.074 where: short stacking energy: -395.405 Base-Backbone interact. energy: -2.882 local terms energy: -418.791734 where: bonds (distance) C4'-P energy: -78.220 bonds (distance) P-C4' energy: -79.648 flat angles C4'-P-C4' energy: -81.149 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -124.442 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1385.239416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.239416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.839416 (E_RNA) where: Base-Base interactions energy: -863.154 where: short stacking energy: -377.051 Base-Backbone interact. energy: -2.314 local terms energy: -397.371569 where: bonds (distance) C4'-P energy: -74.770 bonds (distance) P-C4' energy: -85.819 flat angles C4'-P-C4' energy: -85.794 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -105.823 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1359.071384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.071384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.471384 (E_RNA) where: Base-Base interactions energy: -823.539 where: short stacking energy: -345.375 Base-Backbone interact. energy: -1.829 local terms energy: -404.103919 where: bonds (distance) C4'-P energy: -78.954 bonds (distance) P-C4' energy: -80.804 flat angles C4'-P-C4' energy: -86.839 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -102.541 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1168.215555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.215555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.415555 (E_RNA) where: Base-Base interactions energy: -748.437 where: short stacking energy: -314.386 Base-Backbone interact. energy: -0.484 local terms energy: -381.494590 where: bonds (distance) C4'-P energy: -80.457 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -88.161 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -89.178 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1197.680150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.680150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.680150 (E_RNA) where: Base-Base interactions energy: -768.140 where: short stacking energy: -338.735 Base-Backbone interact. energy: -3.612 local terms energy: -353.927895 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -87.015 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1116.073156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.073156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.673156 (E_RNA) where: Base-Base interactions energy: -666.845 where: short stacking energy: -286.591 Base-Backbone interact. energy: -1.448 local terms energy: -352.379946 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -73.991 flat angles C4'-P-C4' energy: -82.018 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1019.918193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.918193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.118193 (E_RNA) where: Base-Base interactions energy: -551.226 where: short stacking energy: -255.475 Base-Backbone interact. energy: 1.795 local terms energy: -306.686702 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -77.746 flat angles C4'-P-C4' energy: -70.841 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -961.417367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.417367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.017367 (E_RNA) where: Base-Base interactions energy: -558.293 where: short stacking energy: -259.091 Base-Backbone interact. energy: 0.387 local terms energy: -299.111163 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -73.280 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -801.528668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.528668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.128668 (E_RNA) where: Base-Base interactions energy: -457.849 where: short stacking energy: -200.704 Base-Backbone interact. energy: -0.005 local terms energy: -284.275277 where: bonds (distance) C4'-P energy: -71.500 bonds (distance) P-C4' energy: -81.205 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1531.698359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.698359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.098359 (E_RNA) where: Base-Base interactions energy: -922.160 where: short stacking energy: -388.052 Base-Backbone interact. energy: -1.611 local terms energy: -433.326854 where: bonds (distance) C4'-P energy: -80.408 bonds (distance) P-C4' energy: -83.447 flat angles C4'-P-C4' energy: -94.507 flat angles P-C4'-P energy: -61.590 tors. eta vs tors. theta energy: -113.374 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1425.620979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.620979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.820979 (E_RNA) where: Base-Base interactions energy: -911.226 where: short stacking energy: -394.047 Base-Backbone interact. energy: 1.695 local terms energy: -424.289966 where: bonds (distance) C4'-P energy: -81.985 bonds (distance) P-C4' energy: -86.096 flat angles C4'-P-C4' energy: -89.390 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -121.536 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1369.685459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.685459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.885459 (E_RNA) where: Base-Base interactions energy: -809.084 where: short stacking energy: -364.387 Base-Backbone interact. energy: -1.364 local terms energy: -431.437268 where: bonds (distance) C4'-P energy: -86.248 bonds (distance) P-C4' energy: -75.905 flat angles C4'-P-C4' energy: -96.956 flat angles P-C4'-P energy: -66.551 tors. eta vs tors. theta energy: -105.777 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1384.780505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.780505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.980505 (E_RNA) where: Base-Base interactions energy: -846.225 where: short stacking energy: -369.666 Base-Backbone interact. energy: -1.734 local terms energy: -409.020643 where: bonds (distance) C4'-P energy: -77.866 bonds (distance) P-C4' energy: -72.168 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -62.704 tors. eta vs tors. theta energy: -110.019 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1189.953248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.953248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.553248 (E_RNA) where: Base-Base interactions energy: -746.582 where: short stacking energy: -344.303 Base-Backbone interact. energy: -1.354 local terms energy: -400.616761 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -73.068 flat angles C4'-P-C4' energy: -90.978 flat angles P-C4'-P energy: -60.505 tors. eta vs tors. theta energy: -102.628 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1217.754639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.754639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.954639 (E_RNA) where: Base-Base interactions energy: -762.189 where: short stacking energy: -331.432 Base-Backbone interact. energy: 0.748 local terms energy: -382.513606 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -72.441 flat angles C4'-P-C4' energy: -83.294 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -105.809 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1100.799483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.799483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.399483 (E_RNA) where: Base-Base interactions energy: -678.309 where: short stacking energy: -269.636 Base-Backbone interact. energy: -1.946 local terms energy: -325.144252 where: bonds (distance) C4'-P energy: -68.289 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -76.600 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1044.236614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.236614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.636614 (E_RNA) where: Base-Base interactions energy: -572.467 where: short stacking energy: -255.169 Base-Backbone interact. energy: 2.111 local terms energy: -299.280576 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -71.816 flat angles C4'-P-C4' energy: -71.255 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1042.081971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.081971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.481971 (E_RNA) where: Base-Base interactions energy: -581.365 where: short stacking energy: -270.523 Base-Backbone interact. energy: -0.152 local terms energy: -339.965288 where: bonds (distance) C4'-P energy: -76.963 bonds (distance) P-C4' energy: -80.795 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -50.295 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -713.083818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.083818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.883818 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -195.134 Base-Backbone interact. energy: -1.504 local terms energy: -248.369180 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -69.426 flat angles C4'-P-C4' energy: -74.910 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1531.396374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.396374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.796374 (E_RNA) where: Base-Base interactions energy: -911.717 where: short stacking energy: -394.921 Base-Backbone interact. energy: -4.083 local terms energy: -431.995936 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -81.954 flat angles C4'-P-C4' energy: -95.847 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -116.210 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1436.446553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.446553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.246553 (E_RNA) where: Base-Base interactions energy: -872.038 where: short stacking energy: -384.812 Base-Backbone interact. energy: -1.887 local terms energy: -438.321570 where: bonds (distance) C4'-P energy: -85.125 bonds (distance) P-C4' energy: -83.772 flat angles C4'-P-C4' energy: -93.702 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -107.983 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1398.736606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.736606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.936606 (E_RNA) where: Base-Base interactions energy: -914.007 where: short stacking energy: -405.818 Base-Backbone interact. energy: 7.883 local terms energy: -400.812886 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -78.245 flat angles C4'-P-C4' energy: -78.062 flat angles P-C4'-P energy: -58.130 tors. eta vs tors. theta energy: -111.825 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1381.891629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.891629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.891629 (E_RNA) where: Base-Base interactions energy: -849.305 where: short stacking energy: -364.148 Base-Backbone interact. energy: 0.616 local terms energy: -407.202819 where: bonds (distance) C4'-P energy: -65.977 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -87.895 flat angles P-C4'-P energy: -63.429 tors. eta vs tors. theta energy: -109.315 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1184.827085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.827085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.427085 (E_RNA) where: Base-Base interactions energy: -755.113 where: short stacking energy: -322.706 Base-Backbone interact. energy: -1.231 local terms energy: -387.083758 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -87.765 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -95.406 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1221.370395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.370395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.970395 (E_RNA) where: Base-Base interactions energy: -766.189 where: short stacking energy: -320.930 Base-Backbone interact. energy: 0.508 local terms energy: -378.290007 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -78.661 flat angles C4'-P-C4' energy: -87.685 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -86.822 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1119.622021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.622021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.022021 (E_RNA) where: Base-Base interactions energy: -690.335 where: short stacking energy: -298.814 Base-Backbone interact. energy: -0.128 local terms energy: -335.559468 where: bonds (distance) C4'-P energy: -73.158 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -83.278 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1149.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.305425 (E_RNA) where: Base-Base interactions energy: -663.055 where: short stacking energy: -296.195 Base-Backbone interact. energy: -0.194 local terms energy: -355.056980 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -97.925 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1028.457278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.457278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.657278 (E_RNA) where: Base-Base interactions energy: -530.240 where: short stacking energy: -243.944 Base-Backbone interact. energy: -1.383 local terms energy: -324.033646 where: bonds (distance) C4'-P energy: -72.731 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -734.113280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.113280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.113280 (E_RNA) where: Base-Base interactions energy: -379.638 where: short stacking energy: -182.845 Base-Backbone interact. energy: 0.750 local terms energy: -283.225072 where: bonds (distance) C4'-P energy: -76.195 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -53.436 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1556.387597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.387597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.587597 (E_RNA) where: Base-Base interactions energy: -947.018 where: short stacking energy: -411.857 Base-Backbone interact. energy: -2.668 local terms energy: -424.901525 where: bonds (distance) C4'-P energy: -79.574 bonds (distance) P-C4' energy: -86.739 flat angles C4'-P-C4' energy: -90.714 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -116.855 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1443.153162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.153162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.153162 (E_RNA) where: Base-Base interactions energy: -888.098 where: short stacking energy: -391.874 Base-Backbone interact. energy: 1.219 local terms energy: -430.274350 where: bonds (distance) C4'-P energy: -83.594 bonds (distance) P-C4' energy: -82.100 flat angles C4'-P-C4' energy: -99.578 flat angles P-C4'-P energy: -56.335 tors. eta vs tors. theta energy: -108.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1434.020440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.020440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.420440 (E_RNA) where: Base-Base interactions energy: -885.424 where: short stacking energy: -377.866 Base-Backbone interact. energy: -2.219 local terms energy: -416.777259 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -76.467 flat angles C4'-P-C4' energy: -90.298 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -111.973 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1357.327361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.327361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.727361 (E_RNA) where: Base-Base interactions energy: -863.797 where: short stacking energy: -359.591 Base-Backbone interact. energy: -1.684 local terms energy: -398.245884 where: bonds (distance) C4'-P energy: -69.677 bonds (distance) P-C4' energy: -74.236 flat angles C4'-P-C4' energy: -82.252 flat angles P-C4'-P energy: -61.905 tors. eta vs tors. theta energy: -110.177 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1206.371214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.371214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.171214 (E_RNA) where: Base-Base interactions energy: -776.304 where: short stacking energy: -341.087 Base-Backbone interact. energy: -1.130 local terms energy: -349.736600 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -71.987 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1101.832847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.832847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.632847 (E_RNA) where: Base-Base interactions energy: -673.642 where: short stacking energy: -294.754 Base-Backbone interact. energy: -1.677 local terms energy: -383.313918 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -90.954 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -95.070 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1171.330835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.330835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.130835 (E_RNA) where: Base-Base interactions energy: -692.463 where: short stacking energy: -312.605 Base-Backbone interact. energy: 0.244 local terms energy: -336.912117 where: bonds (distance) C4'-P energy: -65.361 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -74.494 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -82.986 Dist. restrs. and SS energy: -142.200 (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: 68 Temperature: 1.250000 Total energy: -1083.123165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.123165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.523165 (E_RNA) where: Base-Base interactions energy: -673.397 where: short stacking energy: -274.766 Base-Backbone interact. energy: -3.061 local terms energy: -313.065681 where: bonds (distance) C4'-P energy: -67.941 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -72.096 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1004.158934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.158934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.758934 (E_RNA) where: Base-Base interactions energy: -536.109 where: short stacking energy: -234.205 Base-Backbone interact. energy: -0.067 local terms energy: -300.582544 where: bonds (distance) C4'-P energy: -59.576 bonds (distance) P-C4' energy: -75.775 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -56.737 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -733.944996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.944996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.544996 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -186.640 Base-Backbone interact. energy: -0.470 local terms energy: -246.663260 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1554.518739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.518739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.918739 (E_RNA) where: Base-Base interactions energy: -943.085 where: short stacking energy: -402.040 Base-Backbone interact. energy: -1.382 local terms energy: -426.452090 where: bonds (distance) C4'-P energy: -75.949 bonds (distance) P-C4' energy: -81.120 flat angles C4'-P-C4' energy: -95.371 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -125.695 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1478.498935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.498935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.498935 (E_RNA) where: Base-Base interactions energy: -934.824 where: short stacking energy: -400.496 Base-Backbone interact. energy: -0.380 local terms energy: -408.294742 where: bonds (distance) C4'-P energy: -82.891 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -112.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1386.022851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.022851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.822851 (E_RNA) where: Base-Base interactions energy: -854.749 where: short stacking energy: -367.147 Base-Backbone interact. energy: 2.636 local terms energy: -409.709794 where: bonds (distance) C4'-P energy: -76.543 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -95.885 flat angles P-C4'-P energy: -57.555 tors. eta vs tors. theta energy: -106.178 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1333.528935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.528935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.728935 (E_RNA) where: Base-Base interactions energy: -854.505 where: short stacking energy: -369.479 Base-Backbone interact. energy: -0.254 local terms energy: -386.969841 where: bonds (distance) C4'-P energy: -62.654 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -87.445 flat angles P-C4'-P energy: -56.940 tors. eta vs tors. theta energy: -110.072 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1210.788701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.788701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.388701 (E_RNA) where: Base-Base interactions energy: -789.377 where: short stacking energy: -336.313 Base-Backbone interact. energy: 3.445 local terms energy: -347.456497 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -89.102 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1211.659491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.659491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.659491 (E_RNA) where: Base-Base interactions energy: -676.156 where: short stacking energy: -303.535 Base-Backbone interact. energy: -0.412 local terms energy: -382.091123 where: bonds (distance) C4'-P energy: -80.870 bonds (distance) P-C4' energy: -68.692 flat angles C4'-P-C4' energy: -82.197 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -89.499 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1074.184319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.184319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.184319 (E_RNA) where: Base-Base interactions energy: -682.320 where: short stacking energy: -301.936 Base-Backbone interact. energy: -3.398 local terms energy: -343.466387 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -93.018 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1025.430650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.430650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.430650 (E_RNA) where: Base-Base interactions energy: -597.093 where: short stacking energy: -244.727 Base-Backbone interact. energy: -2.333 local terms energy: -336.004012 where: bonds (distance) C4'-P energy: -81.319 bonds (distance) P-C4' energy: -81.096 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1018.388126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.388126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.188126 (E_RNA) where: Base-Base interactions energy: -545.817 where: short stacking energy: -253.144 Base-Backbone interact. energy: -0.441 local terms energy: -302.930407 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -65.480 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -74.730 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -729.369678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.369678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.969678 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -180.442 Base-Backbone interact. energy: 0.412 local terms energy: -262.276959 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -70.797 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1580.913690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.913690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.713690 (E_RNA) where: Base-Base interactions energy: -974.583 where: short stacking energy: -403.465 Base-Backbone interact. energy: 0.690 local terms energy: -428.820961 where: bonds (distance) C4'-P energy: -84.652 bonds (distance) P-C4' energy: -74.427 flat angles C4'-P-C4' energy: -95.949 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -119.647 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1469.621347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.621347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.821347 (E_RNA) where: Base-Base interactions energy: -916.303 where: short stacking energy: -393.939 Base-Backbone interact. energy: -2.442 local terms energy: -414.076822 where: bonds (distance) C4'-P energy: -73.016 bonds (distance) P-C4' energy: -69.578 flat angles C4'-P-C4' energy: -87.970 flat angles P-C4'-P energy: -65.162 tors. eta vs tors. theta energy: -118.352 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1378.251680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.251680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.451680 (E_RNA) where: Base-Base interactions energy: -829.552 where: short stacking energy: -361.476 Base-Backbone interact. energy: -2.929 local terms energy: -417.970538 where: bonds (distance) C4'-P energy: -88.641 bonds (distance) P-C4' energy: -78.474 flat angles C4'-P-C4' energy: -84.606 flat angles P-C4'-P energy: -58.276 tors. eta vs tors. theta energy: -107.973 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1360.120830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.120830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.720830 (E_RNA) where: Base-Base interactions energy: -854.037 where: short stacking energy: -374.345 Base-Backbone interact. energy: 3.515 local terms energy: -414.198433 where: bonds (distance) C4'-P energy: -79.560 bonds (distance) P-C4' energy: -75.690 flat angles C4'-P-C4' energy: -80.681 flat angles P-C4'-P energy: -58.259 tors. eta vs tors. theta energy: -120.009 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1189.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.395723 (E_RNA) where: Base-Base interactions energy: -774.557 where: short stacking energy: -322.562 Base-Backbone interact. energy: 1.733 local terms energy: -344.572022 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -73.891 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -87.262 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1220.187815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.187815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.387815 (E_RNA) where: Base-Base interactions energy: -700.797 where: short stacking energy: -301.968 Base-Backbone interact. energy: -2.170 local terms energy: -353.421460 where: bonds (distance) C4'-P energy: -73.359 bonds (distance) P-C4' energy: -62.429 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -62.601 tors. eta vs tors. theta energy: -76.428 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1068.887849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.887849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.687849 (E_RNA) where: Base-Base interactions energy: -684.981 where: short stacking energy: -297.421 Base-Backbone interact. energy: -2.194 local terms energy: -338.513080 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -82.718 flat angles C4'-P-C4' energy: -71.442 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -983.656924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.656924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.856924 (E_RNA) where: Base-Base interactions energy: -578.557 where: short stacking energy: -267.906 Base-Backbone interact. energy: 1.458 local terms energy: -314.757940 where: bonds (distance) C4'-P energy: -67.856 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -995.984023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.984023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.384023 (E_RNA) where: Base-Base interactions energy: -527.185 where: short stacking energy: -232.066 Base-Backbone interact. energy: 0.048 local terms energy: -285.246972 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -78.945 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -832.974693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.974693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.974693 (E_RNA) where: Base-Base interactions energy: -474.575 where: short stacking energy: -203.337 Base-Backbone interact. energy: 0.884 local terms energy: -269.283958 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1572.225508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.225508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.425508 (E_RNA) where: Base-Base interactions energy: -971.039 where: short stacking energy: -411.026 Base-Backbone interact. energy: 2.129 local terms energy: -421.515531 where: bonds (distance) C4'-P energy: -84.430 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -85.395 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -115.233 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1506.691091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.691091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.891091 (E_RNA) where: Base-Base interactions energy: -953.366 where: short stacking energy: -400.585 Base-Backbone interact. energy: -1.057 local terms energy: -415.468176 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -83.136 flat angles C4'-P-C4' energy: -91.270 flat angles P-C4'-P energy: -63.207 tors. eta vs tors. theta energy: -111.241 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1410.994953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.994953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.794953 (E_RNA) where: Base-Base interactions energy: -882.244 where: short stacking energy: -381.874 Base-Backbone interact. energy: 4.279 local terms energy: -408.829639 where: bonds (distance) C4'-P energy: -78.469 bonds (distance) P-C4' energy: -72.833 flat angles C4'-P-C4' energy: -90.220 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -112.062 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1349.036052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.036052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.436052 (E_RNA) where: Base-Base interactions energy: -857.904 where: short stacking energy: -361.671 Base-Backbone interact. energy: -2.741 local terms energy: -394.791748 where: bonds (distance) C4'-P energy: -76.235 bonds (distance) P-C4' energy: -72.922 flat angles C4'-P-C4' energy: -81.310 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -112.643 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1211.936084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.936084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.136084 (E_RNA) where: Base-Base interactions energy: -769.189 where: short stacking energy: -335.268 Base-Backbone interact. energy: -1.652 local terms energy: -358.295804 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -82.756 flat angles C4'-P-C4' energy: -67.571 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -92.144 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1274.732453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.732453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.132453 (E_RNA) where: Base-Base interactions energy: -742.535 where: short stacking energy: -326.297 Base-Backbone interact. energy: -1.510 local terms energy: -374.087441 where: bonds (distance) C4'-P energy: -71.940 bonds (distance) P-C4' energy: -84.331 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -91.904 Dist. restrs. and SS energy: -156.600 (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: 71 Temperature: 1.200000 Total energy: -1007.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.155245 (E_RNA) where: Base-Base interactions energy: -626.213 where: short stacking energy: -267.246 Base-Backbone interact. energy: -2.032 local terms energy: -335.909929 where: bonds (distance) C4'-P energy: -72.940 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -73.863 flat angles P-C4'-P energy: -57.327 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1132.005713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.005713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.805713 (E_RNA) where: Base-Base interactions energy: -631.948 where: short stacking energy: -300.824 Base-Backbone interact. energy: -0.713 local terms energy: -321.145211 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -73.338 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -914.058791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.058791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.458791 (E_RNA) where: Base-Base interactions energy: -519.374 where: short stacking energy: -246.591 Base-Backbone interact. energy: -0.771 local terms energy: -300.313178 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -67.259 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -899.509450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.509450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.909450 (E_RNA) where: Base-Base interactions energy: -509.360 where: short stacking energy: -229.937 Base-Backbone interact. energy: -0.689 local terms energy: -286.860346 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -67.485 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1575.710340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.710340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.910340 (E_RNA) where: Base-Base interactions energy: -961.715 where: short stacking energy: -407.681 Base-Backbone interact. energy: 2.605 local terms energy: -443.800196 where: bonds (distance) C4'-P energy: -72.402 bonds (distance) P-C4' energy: -89.792 flat angles C4'-P-C4' energy: -94.420 flat angles P-C4'-P energy: -61.268 tors. eta vs tors. theta energy: -125.918 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1481.794326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.794326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.594326 (E_RNA) where: Base-Base interactions energy: -926.805 where: short stacking energy: -396.565 Base-Backbone interact. energy: -2.628 local terms energy: -419.161158 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -88.246 flat angles C4'-P-C4' energy: -85.006 flat angles P-C4'-P energy: -71.969 tors. eta vs tors. theta energy: -107.682 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1383.740001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.740001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.140001 (E_RNA) where: Base-Base interactions energy: -872.006 where: short stacking energy: -376.539 Base-Backbone interact. energy: 0.134 local terms energy: -418.268271 where: bonds (distance) C4'-P energy: -85.781 bonds (distance) P-C4' energy: -91.181 flat angles C4'-P-C4' energy: -91.654 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -102.406 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1355.558268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.558268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.158268 (E_RNA) where: Base-Base interactions energy: -812.651 where: short stacking energy: -359.019 Base-Backbone interact. energy: -1.416 local terms energy: -419.091075 where: bonds (distance) C4'-P energy: -75.659 bonds (distance) P-C4' energy: -67.857 flat angles C4'-P-C4' energy: -94.655 flat angles P-C4'-P energy: -73.978 tors. eta vs tors. theta energy: -106.942 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1355.607335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.607335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.607335 (E_RNA) where: Base-Base interactions energy: -805.027 where: short stacking energy: -353.304 Base-Backbone interact. energy: -0.838 local terms energy: -369.742065 where: bonds (distance) C4'-P energy: -66.979 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -83.776 flat angles P-C4'-P energy: -54.511 tors. eta vs tors. theta energy: -101.441 Dist. restrs. and SS energy: -180.000 (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: 72 Temperature: 1.150000 Total energy: -1184.262896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.262896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.662896 (E_RNA) where: Base-Base interactions energy: -769.172 where: short stacking energy: -332.745 Base-Backbone interact. energy: -0.171 local terms energy: -348.319797 where: bonds (distance) C4'-P energy: -63.825 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -54.508 tors. eta vs tors. theta energy: -89.878 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1143.765704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.765704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.565704 (E_RNA) where: Base-Base interactions energy: -605.719 where: short stacking energy: -274.079 Base-Backbone interact. energy: -2.196 local terms energy: -348.650629 where: bonds (distance) C4'-P energy: -70.817 bonds (distance) P-C4' energy: -83.593 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -915.286420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.286420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.286420 (E_RNA) where: Base-Base interactions energy: -581.964 where: short stacking energy: -236.644 Base-Backbone interact. energy: -0.484 local terms energy: -278.838691 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -907.132209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.132209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.332209 (E_RNA) where: Base-Base interactions energy: -509.901 where: short stacking energy: -231.260 Base-Backbone interact. energy: 0.469 local terms energy: -305.899878 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -67.322 flat angles C4'-P-C4' energy: -69.981 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -926.582614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.582614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.582614 (E_RNA) where: Base-Base interactions energy: -537.729 where: short stacking energy: -240.552 Base-Backbone interact. energy: -1.981 local terms energy: -287.872037 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -68.496 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1567.228057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.228057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.028057 (E_RNA) where: Base-Base interactions energy: -962.067 where: short stacking energy: -409.430 Base-Backbone interact. energy: -1.790 local terms energy: -434.170787 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -84.292 flat angles C4'-P-C4' energy: -89.446 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -123.080 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1497.319355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.319355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.519355 (E_RNA) where: Base-Base interactions energy: -929.189 where: short stacking energy: -388.042 Base-Backbone interact. energy: -2.897 local terms energy: -428.433934 where: bonds (distance) C4'-P energy: -81.412 bonds (distance) P-C4' energy: -76.658 flat angles C4'-P-C4' energy: -90.087 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -116.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1364.259326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.259326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.059326 (E_RNA) where: Base-Base interactions energy: -859.861 where: short stacking energy: -376.110 Base-Backbone interact. energy: -1.431 local terms energy: -414.766932 where: bonds (distance) C4'-P energy: -84.104 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -86.152 flat angles P-C4'-P energy: -66.537 tors. eta vs tors. theta energy: -105.259 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1401.123331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.123331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.123331 (E_RNA) where: Base-Base interactions energy: -814.346 where: short stacking energy: -360.244 Base-Backbone interact. energy: 0.143 local terms energy: -406.920328 where: bonds (distance) C4'-P energy: -84.355 bonds (distance) P-C4' energy: -78.563 flat angles C4'-P-C4' energy: -83.148 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -101.196 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1272.035248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.035248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.435248 (E_RNA) where: Base-Base interactions energy: -797.366 where: short stacking energy: -356.637 Base-Backbone interact. energy: 1.671 local terms energy: -355.739852 where: bonds (distance) C4'-P energy: -72.304 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -74.251 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -100.078 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1257.726998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.726998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.726998 (E_RNA) where: Base-Base interactions energy: -707.375 where: short stacking energy: -321.526 Base-Backbone interact. energy: -0.186 local terms energy: -352.166723 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -66.123 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -66.452 tors. eta vs tors. theta energy: -89.150 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1119.676748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.676748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.476748 (E_RNA) where: Base-Base interactions energy: -706.952 where: short stacking energy: -292.068 Base-Backbone interact. energy: 0.696 local terms energy: -343.220117 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -74.645 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -984.519865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.519865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.319865 (E_RNA) where: Base-Base interactions energy: -605.939 where: short stacking energy: -255.430 Base-Backbone interact. energy: -1.979 local terms energy: -297.401794 where: bonds (distance) C4'-P energy: -70.472 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -852.002334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.002334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.202334 (E_RNA) where: Base-Base interactions energy: -481.889 where: short stacking energy: -214.295 Base-Backbone interact. energy: -1.269 local terms energy: -277.045176 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -881.390535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.390535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.190535 (E_RNA) where: Base-Base interactions energy: -480.899 where: short stacking energy: -209.140 Base-Backbone interact. energy: 2.356 local terms energy: -305.648087 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -76.644 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1594.136456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.136456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.536456 (E_RNA) where: Base-Base interactions energy: -988.165 where: short stacking energy: -424.111 Base-Backbone interact. energy: -0.163 local terms energy: -422.209107 where: bonds (distance) C4'-P energy: -73.174 bonds (distance) P-C4' energy: -73.912 flat angles C4'-P-C4' energy: -97.718 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -120.990 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1521.878974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.878974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.078974 (E_RNA) where: Base-Base interactions energy: -962.669 where: short stacking energy: -407.709 Base-Backbone interact. energy: -2.058 local terms energy: -411.351366 where: bonds (distance) C4'-P energy: -75.263 bonds (distance) P-C4' energy: -75.379 flat angles C4'-P-C4' energy: -92.361 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -120.603 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1421.027788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.027788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.627788 (E_RNA) where: Base-Base interactions energy: -839.707 where: short stacking energy: -380.099 Base-Backbone interact. energy: 0.958 local terms energy: -396.878297 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -88.042 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -110.650 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1336.048114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.048114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.248114 (E_RNA) where: Base-Base interactions energy: -859.956 where: short stacking energy: -363.928 Base-Backbone interact. energy: -1.310 local terms energy: -382.981838 where: bonds (distance) C4'-P energy: -64.339 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -82.322 flat angles P-C4'-P energy: -64.968 tors. eta vs tors. theta energy: -105.326 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1273.531149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.531149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.531149 (E_RNA) where: Base-Base interactions energy: -710.493 where: short stacking energy: -344.967 Base-Backbone interact. energy: -1.447 local terms energy: -363.590652 where: bonds (distance) C4'-P energy: -66.242 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -76.887 flat angles P-C4'-P energy: -54.246 tors. eta vs tors. theta energy: -93.137 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1253.372948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.372948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.372948 (E_RNA) where: Base-Base interactions energy: -763.901 where: short stacking energy: -333.851 Base-Backbone interact. energy: 3.094 local terms energy: -366.566212 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -74.502 flat angles C4'-P-C4' energy: -74.664 flat angles P-C4'-P energy: -60.228 tors. eta vs tors. theta energy: -94.802 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1113.421789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.421789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.621789 (E_RNA) where: Base-Base interactions energy: -699.912 where: short stacking energy: -300.728 Base-Backbone interact. energy: 0.154 local terms energy: -339.863231 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -72.636 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1016.962199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.962199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.562199 (E_RNA) where: Base-Base interactions energy: -631.503 where: short stacking energy: -283.267 Base-Backbone interact. energy: 2.418 local terms energy: -310.477320 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -871.216198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.216198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.616198 (E_RNA) where: Base-Base interactions energy: -480.292 where: short stacking energy: -208.847 Base-Backbone interact. energy: -1.897 local terms energy: -295.427347 where: bonds (distance) C4'-P energy: -66.182 bonds (distance) P-C4' energy: -72.571 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -855.256051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.256051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.456051 (E_RNA) where: Base-Base interactions energy: -492.441 where: short stacking energy: -233.112 Base-Backbone interact. energy: 2.142 local terms energy: -273.157378 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -65.580 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1582.263695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.263695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.263695 (E_RNA) where: Base-Base interactions energy: -950.527 where: short stacking energy: -403.025 Base-Backbone interact. energy: -1.282 local terms energy: -450.455226 where: bonds (distance) C4'-P energy: -82.528 bonds (distance) P-C4' energy: -86.330 flat angles C4'-P-C4' energy: -99.289 flat angles P-C4'-P energy: -63.032 tors. eta vs tors. theta energy: -119.276 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1526.276220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.276220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.276220 (E_RNA) where: Base-Base interactions energy: -968.612 where: short stacking energy: -397.261 Base-Backbone interact. energy: -1.053 local terms energy: -421.611765 where: bonds (distance) C4'-P energy: -77.404 bonds (distance) P-C4' energy: -67.235 flat angles C4'-P-C4' energy: -94.935 flat angles P-C4'-P energy: -68.847 tors. eta vs tors. theta energy: -113.191 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1461.247401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.247401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.647401 (E_RNA) where: Base-Base interactions energy: -840.809 where: short stacking energy: -368.199 Base-Backbone interact. energy: -0.470 local terms energy: -436.368253 where: bonds (distance) C4'-P energy: -79.538 bonds (distance) P-C4' energy: -86.094 flat angles C4'-P-C4' energy: -95.426 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -119.548 Dist. restrs. and SS energy: -183.600 (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: 75 Temperature: 1.050000 Total energy: -1372.884601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.884601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.884601 (E_RNA) where: Base-Base interactions energy: -851.982 where: short stacking energy: -371.799 Base-Backbone interact. energy: -2.420 local terms energy: -419.483003 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -80.603 flat angles C4'-P-C4' energy: -78.344 flat angles P-C4'-P energy: -70.629 tors. eta vs tors. theta energy: -121.086 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1299.961494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.961494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.961494 (E_RNA) where: Base-Base interactions energy: -740.902 where: short stacking energy: -338.828 Base-Backbone interact. energy: -0.197 local terms energy: -360.863054 where: bonds (distance) C4'-P energy: -73.200 bonds (distance) P-C4' energy: -66.106 flat angles C4'-P-C4' energy: -81.383 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -100.753 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1258.400217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.400217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.400217 (E_RNA) where: Base-Base interactions energy: -776.011 where: short stacking energy: -348.915 Base-Backbone interact. energy: -0.327 local terms energy: -365.061345 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -100.770 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1085.544704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.544704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.544704 (E_RNA) where: Base-Base interactions energy: -699.015 where: short stacking energy: -274.993 Base-Backbone interact. energy: 0.406 local terms energy: -305.935952 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -74.274 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1024.601122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.601122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.001122 (E_RNA) where: Base-Base interactions energy: -595.958 where: short stacking energy: -266.333 Base-Backbone interact. energy: -0.692 local terms energy: -352.351263 where: bonds (distance) C4'-P energy: -74.833 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -78.842 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -892.760399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.760399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.960399 (E_RNA) where: Base-Base interactions energy: -505.456 where: short stacking energy: -236.434 Base-Backbone interact. energy: -3.194 local terms energy: -292.310524 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -859.924108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.924108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.724108 (E_RNA) where: Base-Base interactions energy: -501.672 where: short stacking energy: -231.592 Base-Backbone interact. energy: 1.051 local terms energy: -271.102894 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1558.934456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.934456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.334456 (E_RNA) where: Base-Base interactions energy: -944.073 where: short stacking energy: -396.641 Base-Backbone interact. energy: -2.485 local terms energy: -437.777025 where: bonds (distance) C4'-P energy: -78.301 bonds (distance) P-C4' energy: -87.873 flat angles C4'-P-C4' energy: -92.149 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -121.895 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1507.654815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.654815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.254815 (E_RNA) where: Base-Base interactions energy: -934.092 where: short stacking energy: -384.586 Base-Backbone interact. energy: -2.558 local terms energy: -430.604213 where: bonds (distance) C4'-P energy: -79.118 bonds (distance) P-C4' energy: -78.186 flat angles C4'-P-C4' energy: -87.718 flat angles P-C4'-P energy: -63.992 tors. eta vs tors. theta energy: -121.591 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1489.288171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.288171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.488171 (E_RNA) where: Base-Base interactions energy: -855.139 where: short stacking energy: -372.543 Base-Backbone interact. energy: -2.361 local terms energy: -440.988302 where: bonds (distance) C4'-P energy: -78.170 bonds (distance) P-C4' energy: -83.325 flat angles C4'-P-C4' energy: -97.048 flat angles P-C4'-P energy: -65.175 tors. eta vs tors. theta energy: -117.270 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1366.456552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.456552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.256552 (E_RNA) where: Base-Base interactions energy: -872.575 where: short stacking energy: -379.157 Base-Backbone interact. energy: -1.116 local terms energy: -395.565583 where: bonds (distance) C4'-P energy: -71.331 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -86.667 flat angles P-C4'-P energy: -65.492 tors. eta vs tors. theta energy: -99.610 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1299.094019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.094019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.094019 (E_RNA) where: Base-Base interactions energy: -785.974 where: short stacking energy: -327.670 Base-Backbone interact. energy: -1.014 local terms energy: -395.106193 where: bonds (distance) C4'-P energy: -85.115 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -95.268 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -90.905 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1257.985250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.985250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.185250 (E_RNA) where: Base-Base interactions energy: -677.610 where: short stacking energy: -301.603 Base-Backbone interact. energy: -1.250 local terms energy: -388.325331 where: bonds (distance) C4'-P energy: -75.649 bonds (distance) P-C4' energy: -78.031 flat angles C4'-P-C4' energy: -94.214 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -91.136 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1026.127100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.127100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.727100 (E_RNA) where: Base-Base interactions energy: -606.944 where: short stacking energy: -243.328 Base-Backbone interact. energy: 3.097 local terms energy: -344.879263 where: bonds (distance) C4'-P energy: -80.046 bonds (distance) P-C4' energy: -78.820 flat angles C4'-P-C4' energy: -72.261 flat angles P-C4'-P energy: -54.548 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1038.459063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.459063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.859063 (E_RNA) where: Base-Base interactions energy: -662.818 where: short stacking energy: -263.768 Base-Backbone interact. energy: 0.348 local terms energy: -300.389000 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -79.809 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -882.596674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.596674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.196674 (E_RNA) where: Base-Base interactions energy: -491.104 where: short stacking energy: -216.609 Base-Backbone interact. energy: -0.963 local terms energy: -304.129599 where: bonds (distance) C4'-P energy: -85.972 bonds (distance) P-C4' energy: -73.410 flat angles C4'-P-C4' energy: -77.451 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -915.396077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.396077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.996077 (E_RNA) where: Base-Base interactions energy: -518.872 where: short stacking energy: -244.460 Base-Backbone interact. energy: 0.393 local terms energy: -292.516822 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1562.611910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.611910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.811910 (E_RNA) where: Base-Base interactions energy: -952.939 where: short stacking energy: -402.476 Base-Backbone interact. energy: -2.318 local terms energy: -434.554828 where: bonds (distance) C4'-P energy: -79.330 bonds (distance) P-C4' energy: -86.989 flat angles C4'-P-C4' energy: -90.275 flat angles P-C4'-P energy: -64.808 tors. eta vs tors. theta energy: -113.153 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1499.996629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.996629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.996629 (E_RNA) where: Base-Base interactions energy: -941.915 where: short stacking energy: -386.731 Base-Backbone interact. energy: 1.430 local terms energy: -415.511133 where: bonds (distance) C4'-P energy: -74.974 bonds (distance) P-C4' energy: -76.543 flat angles C4'-P-C4' energy: -92.314 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -110.322 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1467.084488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.084488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.284488 (E_RNA) where: Base-Base interactions energy: -864.622 where: short stacking energy: -389.862 Base-Backbone interact. energy: 2.397 local terms energy: -423.058768 where: bonds (distance) C4'-P energy: -83.869 bonds (distance) P-C4' energy: -74.260 flat angles C4'-P-C4' energy: -89.095 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -122.760 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1356.716232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.716232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.716232 (E_RNA) where: Base-Base interactions energy: -870.499 where: short stacking energy: -364.843 Base-Backbone interact. energy: -1.803 local terms energy: -394.414863 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -89.224 flat angles P-C4'-P energy: -64.167 tors. eta vs tors. theta energy: -100.043 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1272.663334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.663334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.463334 (E_RNA) where: Base-Base interactions energy: -769.985 where: short stacking energy: -329.748 Base-Backbone interact. energy: 2.666 local terms energy: -381.144089 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -69.999 flat angles C4'-P-C4' energy: -92.263 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -101.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1265.588696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.588696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.188696 (E_RNA) where: Base-Base interactions energy: -716.642 where: short stacking energy: -320.771 Base-Backbone interact. energy: -1.100 local terms energy: -353.445932 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -76.200 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -62.137 tors. eta vs tors. theta energy: -92.226 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1061.624586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.624586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.824586 (E_RNA) where: Base-Base interactions energy: -638.917 where: short stacking energy: -295.306 Base-Backbone interact. energy: 0.485 local terms energy: -331.393288 where: bonds (distance) C4'-P energy: -68.425 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -87.640 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -981.447961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.447961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.847961 (E_RNA) where: Base-Base interactions energy: -591.163 where: short stacking energy: -240.847 Base-Backbone interact. energy: -1.301 local terms energy: -313.383099 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -73.118 flat angles C4'-P-C4' energy: -78.864 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -920.146472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.146472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.546472 (E_RNA) where: Base-Base interactions energy: -537.697 where: short stacking energy: -222.105 Base-Backbone interact. energy: 5.594 local terms energy: -294.442826 where: bonds (distance) C4'-P energy: -72.483 bonds (distance) P-C4' energy: -70.399 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -918.248138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.248138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.248138 (E_RNA) where: Base-Base interactions energy: -525.883 where: short stacking energy: -242.372 Base-Backbone interact. energy: -1.748 local terms energy: -273.617199 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1547.539369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.539369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.539369 (E_RNA) where: Base-Base interactions energy: -951.908 where: short stacking energy: -380.664 Base-Backbone interact. energy: -2.209 local terms energy: -449.421816 where: bonds (distance) C4'-P energy: -81.101 bonds (distance) P-C4' energy: -85.072 flat angles C4'-P-C4' energy: -92.529 flat angles P-C4'-P energy: -72.318 tors. eta vs tors. theta energy: -118.403 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1560.814535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.814535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.014535 (E_RNA) where: Base-Base interactions energy: -947.401 where: short stacking energy: -399.977 Base-Backbone interact. energy: -0.373 local terms energy: -431.240106 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -84.889 flat angles C4'-P-C4' energy: -90.480 flat angles P-C4'-P energy: -61.386 tors. eta vs tors. theta energy: -120.106 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1466.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.795125 (E_RNA) where: Base-Base interactions energy: -860.797 where: short stacking energy: -392.124 Base-Backbone interact. energy: -2.832 local terms energy: -417.166641 where: bonds (distance) C4'-P energy: -74.734 bonds (distance) P-C4' energy: -76.043 flat angles C4'-P-C4' energy: -91.040 flat angles P-C4'-P energy: -59.555 tors. eta vs tors. theta energy: -115.794 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1346.755372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.755372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.155372 (E_RNA) where: Base-Base interactions energy: -854.433 where: short stacking energy: -357.603 Base-Backbone interact. energy: 4.314 local terms energy: -412.036516 where: bonds (distance) C4'-P energy: -79.817 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -81.080 flat angles P-C4'-P energy: -57.990 tors. eta vs tors. theta energy: -115.052 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1284.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.410881 (E_RNA) where: Base-Base interactions energy: -785.292 where: short stacking energy: -331.028 Base-Backbone interact. energy: 0.042 local terms energy: -375.160891 where: bonds (distance) C4'-P energy: -84.870 bonds (distance) P-C4' energy: -67.750 flat angles C4'-P-C4' energy: -84.150 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -90.691 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1258.558237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.558237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.958237 (E_RNA) where: Base-Base interactions energy: -703.058 where: short stacking energy: -295.753 Base-Backbone interact. energy: -0.663 local terms energy: -344.237290 where: bonds (distance) C4'-P energy: -79.441 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -87.346 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -74.150 Dist. restrs. and SS energy: -210.600 (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: 78 Temperature: 1.200000 Total energy: -1023.630507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.630507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.630507 (E_RNA) where: Base-Base interactions energy: -632.800 where: short stacking energy: -268.532 Base-Backbone interact. energy: 3.645 local terms energy: -313.475492 where: bonds (distance) C4'-P energy: -73.901 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -930.577715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.577715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.177715 (E_RNA) where: Base-Base interactions energy: -579.349 where: short stacking energy: -240.267 Base-Backbone interact. energy: -1.750 local terms energy: -281.079368 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -68.090 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -948.282791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.282791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.882791 (E_RNA) where: Base-Base interactions energy: -523.686 where: short stacking energy: -231.990 Base-Backbone interact. energy: -1.178 local terms energy: -301.018000 where: bonds (distance) C4'-P energy: -74.641 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -78.869 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -864.694335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.694335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.694335 (E_RNA) where: Base-Base interactions energy: -479.970 where: short stacking energy: -192.014 Base-Backbone interact. energy: -1.541 local terms energy: -293.183778 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -82.529 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1546.201142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.201142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.801142 (E_RNA) where: Base-Base interactions energy: -976.875 where: short stacking energy: -390.778 Base-Backbone interact. energy: -2.207 local terms energy: -426.718696 where: bonds (distance) C4'-P energy: -78.867 bonds (distance) P-C4' energy: -86.300 flat angles C4'-P-C4' energy: -85.052 flat angles P-C4'-P energy: -64.981 tors. eta vs tors. theta energy: -111.519 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1510.426707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.426707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.426707 (E_RNA) where: Base-Base interactions energy: -906.195 where: short stacking energy: -386.987 Base-Backbone interact. energy: -0.072 local terms energy: -424.159435 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -85.967 flat angles C4'-P-C4' energy: -97.064 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -108.792 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1458.916640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.916640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.716640 (E_RNA) where: Base-Base interactions energy: -849.891 where: short stacking energy: -380.366 Base-Backbone interact. energy: -0.213 local terms energy: -421.613374 where: bonds (distance) C4'-P energy: -76.006 bonds (distance) P-C4' energy: -78.009 flat angles C4'-P-C4' energy: -89.329 flat angles P-C4'-P energy: -66.384 tors. eta vs tors. theta energy: -111.886 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1346.069301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.069301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.669301 (E_RNA) where: Base-Base interactions energy: -857.347 where: short stacking energy: -353.664 Base-Backbone interact. energy: -1.902 local terms energy: -400.420478 where: bonds (distance) C4'-P energy: -78.716 bonds (distance) P-C4' energy: -79.680 flat angles C4'-P-C4' energy: -85.936 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -103.378 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1272.627859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.627859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.627859 (E_RNA) where: Base-Base interactions energy: -787.339 where: short stacking energy: -340.135 Base-Backbone interact. energy: -1.400 local terms energy: -366.889201 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -76.312 flat angles C4'-P-C4' energy: -82.210 flat angles P-C4'-P energy: -53.500 tors. eta vs tors. theta energy: -91.480 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1238.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.914969 (E_RNA) where: Base-Base interactions energy: -685.516 where: short stacking energy: -299.789 Base-Backbone interact. energy: -1.761 local terms energy: -345.638316 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -74.462 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -89.527 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1015.205844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.205844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.405844 (E_RNA) where: Base-Base interactions energy: -624.568 where: short stacking energy: -264.245 Base-Backbone interact. energy: -2.428 local terms energy: -305.409673 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -70.691 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -976.545593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.545593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.545593 (E_RNA) where: Base-Base interactions energy: -557.178 where: short stacking energy: -263.713 Base-Backbone interact. energy: 0.448 local terms energy: -302.815341 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -900.441631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.441631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.041631 (E_RNA) where: Base-Base interactions energy: -531.752 where: short stacking energy: -235.955 Base-Backbone interact. energy: -1.536 local terms energy: -289.753609 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -75.702 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -804.388229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.388229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.588229 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -188.641 Base-Backbone interact. energy: -1.617 local terms energy: -268.454010 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1591.202176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.202176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.402176 (E_RNA) where: Base-Base interactions energy: -990.705 where: short stacking energy: -415.772 Base-Backbone interact. energy: -1.569 local terms energy: -453.127764 where: bonds (distance) C4'-P energy: -89.787 bonds (distance) P-C4' energy: -82.849 flat angles C4'-P-C4' energy: -94.217 flat angles P-C4'-P energy: -63.431 tors. eta vs tors. theta energy: -122.843 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1517.768324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.768324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.368324 (E_RNA) where: Base-Base interactions energy: -934.276 where: short stacking energy: -393.669 Base-Backbone interact. energy: 1.555 local terms energy: -408.647433 where: bonds (distance) C4'-P energy: -73.328 bonds (distance) P-C4' energy: -81.054 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -56.784 tors. eta vs tors. theta energy: -117.760 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1429.292112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.292112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.492112 (E_RNA) where: Base-Base interactions energy: -817.680 where: short stacking energy: -380.987 Base-Backbone interact. energy: -0.963 local terms energy: -428.848785 where: bonds (distance) C4'-P energy: -82.011 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -98.791 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -115.659 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1304.248301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.248301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.848301 (E_RNA) where: Base-Base interactions energy: -828.714 where: short stacking energy: -344.016 Base-Backbone interact. energy: -1.076 local terms energy: -397.057948 where: bonds (distance) C4'-P energy: -80.253 bonds (distance) P-C4' energy: -77.898 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -97.253 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1292.251192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.251192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.451192 (E_RNA) where: Base-Base interactions energy: -723.287 where: short stacking energy: -330.641 Base-Backbone interact. energy: 0.350 local terms energy: -378.514544 where: bonds (distance) C4'-P energy: -73.906 bonds (distance) P-C4' energy: -74.066 flat angles C4'-P-C4' energy: -83.760 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -97.774 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1191.973708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.973708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.773708 (E_RNA) where: Base-Base interactions energy: -731.097 where: short stacking energy: -309.530 Base-Backbone interact. energy: -1.927 local terms energy: -343.749952 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -77.757 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1027.972829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.972829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.372829 (E_RNA) where: Base-Base interactions energy: -629.445 where: short stacking energy: -273.719 Base-Backbone interact. energy: -1.149 local terms energy: -312.778530 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1003.193522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.193522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.793522 (E_RNA) where: Base-Base interactions energy: -574.473 where: short stacking energy: -270.018 Base-Backbone interact. energy: -1.300 local terms energy: -305.021159 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -78.493 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -984.910163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.910163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.310163 (E_RNA) where: Base-Base interactions energy: -590.217 where: short stacking energy: -261.767 Base-Backbone interact. energy: -1.537 local terms energy: -308.556381 where: bonds (distance) C4'-P energy: -75.679 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -811.782408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.782408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.182408 (E_RNA) where: Base-Base interactions energy: -460.901 where: short stacking energy: -203.632 Base-Backbone interact. energy: 0.550 local terms energy: -257.831265 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -75.291 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1593.976806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.976806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.976806 (E_RNA) where: Base-Base interactions energy: -993.289 where: short stacking energy: -413.056 Base-Backbone interact. energy: -1.535 local terms energy: -455.152494 where: bonds (distance) C4'-P energy: -88.209 bonds (distance) P-C4' energy: -89.308 flat angles C4'-P-C4' energy: -94.795 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -125.918 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1513.178414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.178414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.178414 (E_RNA) where: Base-Base interactions energy: -920.970 where: short stacking energy: -375.172 Base-Backbone interact. energy: -2.262 local terms energy: -409.946700 where: bonds (distance) C4'-P energy: -85.882 bonds (distance) P-C4' energy: -91.757 flat angles C4'-P-C4' energy: -82.225 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -106.611 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1433.683243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.683243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.883243 (E_RNA) where: Base-Base interactions energy: -853.785 where: short stacking energy: -384.637 Base-Backbone interact. energy: 0.458 local terms energy: -407.556418 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -66.005 tors. eta vs tors. theta energy: -119.318 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1316.868765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.868765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.468765 (E_RNA) where: Base-Base interactions energy: -737.010 where: short stacking energy: -325.384 Base-Backbone interact. energy: -1.682 local terms energy: -383.776253 where: bonds (distance) C4'-P energy: -79.428 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -87.479 flat angles P-C4'-P energy: -58.720 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1271.151416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.151416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.551416 (E_RNA) where: Base-Base interactions energy: -803.018 where: short stacking energy: -340.214 Base-Backbone interact. energy: 0.672 local terms energy: -393.205928 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -73.572 flat angles C4'-P-C4' energy: -82.748 flat angles P-C4'-P energy: -58.493 tors. eta vs tors. theta energy: -104.021 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1252.621864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.621864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.021864 (E_RNA) where: Base-Base interactions energy: -776.595 where: short stacking energy: -329.143 Base-Backbone interact. energy: -2.500 local terms energy: -352.927330 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -76.901 flat angles C4'-P-C4' energy: -76.832 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -101.525 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1035.581714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.581714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.381714 (E_RNA) where: Base-Base interactions energy: -608.617 where: short stacking energy: -267.892 Base-Backbone interact. energy: -1.019 local terms energy: -346.746088 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -86.302 flat angles C4'-P-C4' energy: -77.960 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -947.654690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.654690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.654690 (E_RNA) where: Base-Base interactions energy: -571.561 where: short stacking energy: -216.074 Base-Backbone interact. energy: 0.741 local terms energy: -286.835260 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -73.672 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -995.817721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.817721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.417721 (E_RNA) where: Base-Base interactions energy: -584.669 where: short stacking energy: -249.956 Base-Backbone interact. energy: -4.417 local terms energy: -284.331052 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -66.771 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -831.608576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.608576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.608576 (E_RNA) where: Base-Base interactions energy: -454.392 where: short stacking energy: -211.081 Base-Backbone interact. energy: -1.541 local terms energy: -285.675585 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -64.979 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1574.989832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.989832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.789832 (E_RNA) where: Base-Base interactions energy: -994.708 where: short stacking energy: -413.439 Base-Backbone interact. energy: -0.681 local terms energy: -437.400117 where: bonds (distance) C4'-P energy: -82.655 bonds (distance) P-C4' energy: -80.905 flat angles C4'-P-C4' energy: -88.966 flat angles P-C4'-P energy: -63.733 tors. eta vs tors. theta energy: -121.141 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1480.177382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.177382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.577382 (E_RNA) where: Base-Base interactions energy: -881.084 where: short stacking energy: -375.052 Base-Backbone interact. energy: -1.752 local terms energy: -422.741375 where: bonds (distance) C4'-P energy: -85.378 bonds (distance) P-C4' energy: -78.024 flat angles C4'-P-C4' energy: -91.817 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -105.257 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1446.906021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.906021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.106021 (E_RNA) where: Base-Base interactions energy: -844.391 where: short stacking energy: -392.974 Base-Backbone interact. energy: 0.669 local terms energy: -412.384285 where: bonds (distance) C4'-P energy: -75.467 bonds (distance) P-C4' energy: -74.375 flat angles C4'-P-C4' energy: -87.178 flat angles P-C4'-P energy: -61.608 tors. eta vs tors. theta energy: -113.756 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1336.110275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.110275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.310275 (E_RNA) where: Base-Base interactions energy: -761.843 where: short stacking energy: -321.066 Base-Backbone interact. energy: 0.329 local terms energy: -374.796881 where: bonds (distance) C4'-P energy: -76.692 bonds (distance) P-C4' energy: -71.667 flat angles C4'-P-C4' energy: -76.155 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -93.436 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1281.248538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.248538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.648538 (E_RNA) where: Base-Base interactions energy: -823.835 where: short stacking energy: -339.264 Base-Backbone interact. energy: -0.866 local terms energy: -371.946698 where: bonds (distance) C4'-P energy: -65.584 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -81.367 flat angles P-C4'-P energy: -54.511 tors. eta vs tors. theta energy: -100.627 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1232.812460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.812460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.612460 (E_RNA) where: Base-Base interactions energy: -751.206 where: short stacking energy: -326.687 Base-Backbone interact. energy: -0.704 local terms energy: -365.702874 where: bonds (distance) C4'-P energy: -70.481 bonds (distance) P-C4' energy: -85.295 flat angles C4'-P-C4' energy: -71.498 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -95.141 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1035.444992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.444992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.244992 (E_RNA) where: Base-Base interactions energy: -625.481 where: short stacking energy: -285.598 Base-Backbone interact. energy: -0.927 local terms energy: -329.837356 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -78.472 flat angles P-C4'-P energy: -60.950 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -996.116783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.116783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.716783 (E_RNA) where: Base-Base interactions energy: -616.758 where: short stacking energy: -254.386 Base-Backbone interact. energy: -1.007 local terms energy: -291.951893 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1012.909220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.909220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.109220 (E_RNA) where: Base-Base interactions energy: -578.299 where: short stacking energy: -274.367 Base-Backbone interact. energy: -0.663 local terms energy: -315.147270 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -75.436 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -833.052595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.052595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.852595 (E_RNA) where: Base-Base interactions energy: -464.045 where: short stacking energy: -212.336 Base-Backbone interact. energy: -0.872 local terms energy: -270.936100 where: bonds (distance) C4'-P energy: -69.671 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1559.874337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.874337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.874337 (E_RNA) where: Base-Base interactions energy: -973.192 where: short stacking energy: -415.509 Base-Backbone interact. energy: -1.231 local terms energy: -441.451858 where: bonds (distance) C4'-P energy: -73.004 bonds (distance) P-C4' energy: -79.119 flat angles C4'-P-C4' energy: -97.135 flat angles P-C4'-P energy: -73.350 tors. eta vs tors. theta energy: -118.845 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1500.324249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.324249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.524249 (E_RNA) where: Base-Base interactions energy: -901.737 where: short stacking energy: -369.844 Base-Backbone interact. energy: 0.362 local terms energy: -417.149473 where: bonds (distance) C4'-P energy: -74.902 bonds (distance) P-C4' energy: -77.811 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -63.302 tors. eta vs tors. theta energy: -108.572 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1433.026246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.026246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.226246 (E_RNA) where: Base-Base interactions energy: -844.888 where: short stacking energy: -355.477 Base-Backbone interact. energy: -1.668 local terms energy: -404.670830 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -85.150 flat angles C4'-P-C4' energy: -87.221 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -104.590 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1379.183536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.183536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.383536 (E_RNA) where: Base-Base interactions energy: -763.573 where: short stacking energy: -346.163 Base-Backbone interact. energy: -2.119 local terms energy: -404.691639 where: bonds (distance) C4'-P energy: -77.746 bonds (distance) P-C4' energy: -88.981 flat angles C4'-P-C4' energy: -82.003 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -102.286 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1302.442701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.442701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.242701 (E_RNA) where: Base-Base interactions energy: -829.313 where: short stacking energy: -363.669 Base-Backbone interact. energy: 3.877 local terms energy: -388.805960 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -85.833 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -109.255 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1228.035721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.035721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.235721 (E_RNA) where: Base-Base interactions energy: -750.300 where: short stacking energy: -318.971 Base-Backbone interact. energy: 1.010 local terms energy: -350.945809 where: bonds (distance) C4'-P energy: -67.291 bonds (distance) P-C4' energy: -71.178 flat angles C4'-P-C4' energy: -85.964 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -88.398 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1020.334096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.334096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.134096 (E_RNA) where: Base-Base interactions energy: -613.850 where: short stacking energy: -291.766 Base-Backbone interact. energy: 0.910 local terms energy: -328.194095 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -60.865 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1039.067721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.067721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.867721 (E_RNA) where: Base-Base interactions energy: -596.452 where: short stacking energy: -276.488 Base-Backbone interact. energy: -0.712 local terms energy: -317.703713 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -956.346718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.346718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.146718 (E_RNA) where: Base-Base interactions energy: -560.500 where: short stacking energy: -258.309 Base-Backbone interact. energy: 4.280 local terms energy: -311.926835 where: bonds (distance) C4'-P energy: -63.583 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -78.740 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -819.042143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.042143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.442143 (E_RNA) where: Base-Base interactions energy: -463.836 where: short stacking energy: -206.047 Base-Backbone interact. energy: 3.251 local terms energy: -264.856666 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1562.792240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.792240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.992240 (E_RNA) where: Base-Base interactions energy: -930.381 where: short stacking energy: -399.143 Base-Backbone interact. energy: -0.593 local terms energy: -450.018481 where: bonds (distance) C4'-P energy: -84.498 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -95.532 flat angles P-C4'-P energy: -71.844 tors. eta vs tors. theta energy: -119.144 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1536.800190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.800190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.000190 (E_RNA) where: Base-Base interactions energy: -967.488 where: short stacking energy: -402.676 Base-Backbone interact. energy: 0.774 local terms energy: -424.285969 where: bonds (distance) C4'-P energy: -80.935 bonds (distance) P-C4' energy: -78.850 flat angles C4'-P-C4' energy: -87.195 flat angles P-C4'-P energy: -61.980 tors. eta vs tors. theta energy: -115.325 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1513.405100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.405100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.605100 (E_RNA) where: Base-Base interactions energy: -917.891 where: short stacking energy: -373.056 Base-Backbone interact. energy: 1.021 local terms energy: -423.734807 where: bonds (distance) C4'-P energy: -84.318 bonds (distance) P-C4' energy: -72.758 flat angles C4'-P-C4' energy: -98.806 flat angles P-C4'-P energy: -65.418 tors. eta vs tors. theta energy: -102.436 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1413.550556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.550556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.350556 (E_RNA) where: Base-Base interactions energy: -804.387 where: short stacking energy: -350.656 Base-Backbone interact. energy: 0.100 local terms energy: -395.064275 where: bonds (distance) C4'-P energy: -70.659 bonds (distance) P-C4' energy: -75.389 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -101.830 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1267.714778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.714778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.514778 (E_RNA) where: Base-Base interactions energy: -818.617 where: short stacking energy: -337.937 Base-Backbone interact. energy: -2.623 local terms energy: -367.274732 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -78.369 flat angles C4'-P-C4' energy: -86.374 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -93.204 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1231.388979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.388979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.788979 (E_RNA) where: Base-Base interactions energy: -753.750 where: short stacking energy: -339.622 Base-Backbone interact. energy: -0.960 local terms energy: -356.078821 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -75.246 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -97.990 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1091.826415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.826415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.226415 (E_RNA) where: Base-Base interactions energy: -631.841 where: short stacking energy: -296.854 Base-Backbone interact. energy: -0.210 local terms energy: -339.176026 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -74.891 flat angles C4'-P-C4' energy: -76.693 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -84.653 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -986.912959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.912959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.712959 (E_RNA) where: Base-Base interactions energy: -606.198 where: short stacking energy: -264.585 Base-Backbone interact. energy: 0.455 local terms energy: -301.970401 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -80.462 flat angles C4'-P-C4' energy: -72.185 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -918.906535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.906535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.306535 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -220.741 Base-Backbone interact. energy: -0.368 local terms energy: -305.296794 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -72.361 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -900.581887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.581887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.381887 (E_RNA) where: Base-Base interactions energy: -509.915 where: short stacking energy: -215.087 Base-Backbone interact. energy: 0.836 local terms energy: -303.302907 where: bonds (distance) C4'-P energy: -82.284 bonds (distance) P-C4' energy: -73.280 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1564.409721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.409721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.409721 (E_RNA) where: Base-Base interactions energy: -938.769 where: short stacking energy: -406.097 Base-Backbone interact. energy: -0.538 local terms energy: -436.102506 where: bonds (distance) C4'-P energy: -74.274 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -97.117 flat angles P-C4'-P energy: -64.094 tors. eta vs tors. theta energy: -123.409 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1523.824970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.824970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.024970 (E_RNA) where: Base-Base interactions energy: -960.857 where: short stacking energy: -404.560 Base-Backbone interact. energy: -1.067 local terms energy: -416.101145 where: bonds (distance) C4'-P energy: -73.503 bonds (distance) P-C4' energy: -84.454 flat angles C4'-P-C4' energy: -86.078 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -114.025 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1484.305449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.305449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.105449 (E_RNA) where: Base-Base interactions energy: -904.502 where: short stacking energy: -384.126 Base-Backbone interact. energy: -1.088 local terms energy: -400.515443 where: bonds (distance) C4'-P energy: -76.453 bonds (distance) P-C4' energy: -69.775 flat angles C4'-P-C4' energy: -90.935 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -109.316 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1382.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.336640 (E_RNA) where: Base-Base interactions energy: -777.259 where: short stacking energy: -324.158 Base-Backbone interact. energy: 0.439 local terms energy: -391.517247 where: bonds (distance) C4'-P energy: -70.960 bonds (distance) P-C4' energy: -79.342 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -107.251 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1254.633249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.633249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.633249 (E_RNA) where: Base-Base interactions energy: -791.083 where: short stacking energy: -325.750 Base-Backbone interact. energy: 0.569 local terms energy: -383.119911 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -81.515 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -56.861 tors. eta vs tors. theta energy: -99.576 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1149.888913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.888913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.688913 (E_RNA) where: Base-Base interactions energy: -673.232 where: short stacking energy: -332.422 Base-Backbone interact. energy: -0.747 local terms energy: -351.709608 where: bonds (distance) C4'-P energy: -64.827 bonds (distance) P-C4' energy: -79.700 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -83.876 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1177.834095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.834095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.434095 (E_RNA) where: Base-Base interactions energy: -697.087 where: short stacking energy: -309.723 Base-Backbone interact. energy: -0.578 local terms energy: -357.769663 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -74.040 flat angles C4'-P-C4' energy: -86.023 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -946.960354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.960354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.160354 (E_RNA) where: Base-Base interactions energy: -556.154 where: short stacking energy: -247.254 Base-Backbone interact. energy: -1.369 local terms energy: -306.637118 where: bonds (distance) C4'-P energy: -58.940 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -863.797618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.797618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.797618 (E_RNA) where: Base-Base interactions energy: -491.953 where: short stacking energy: -226.853 Base-Backbone interact. energy: 3.512 local terms energy: -276.356415 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -67.750 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -880.484172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.484172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.084172 (E_RNA) where: Base-Base interactions energy: -513.942 where: short stacking energy: -227.317 Base-Backbone interact. energy: -0.771 local terms energy: -279.371379 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -72.235 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1554.664820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.664820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.264820 (E_RNA) where: Base-Base interactions energy: -927.063 where: short stacking energy: -407.808 Base-Backbone interact. energy: -1.250 local terms energy: -440.951347 where: bonds (distance) C4'-P energy: -79.301 bonds (distance) P-C4' energy: -73.252 flat angles C4'-P-C4' energy: -89.525 flat angles P-C4'-P energy: -76.410 tors. eta vs tors. theta energy: -122.464 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1534.063973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.063973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.663973 (E_RNA) where: Base-Base interactions energy: -962.026 where: short stacking energy: -395.617 Base-Backbone interact. energy: -1.963 local terms energy: -420.675189 where: bonds (distance) C4'-P energy: -74.913 bonds (distance) P-C4' energy: -76.207 flat angles C4'-P-C4' energy: -94.887 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -115.669 Dist. restrs. and SS energy: -149.400 (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: 86 Temperature: 1.000000 Total energy: -1467.263011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.263011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.863011 (E_RNA) where: Base-Base interactions energy: -881.662 where: short stacking energy: -375.039 Base-Backbone interact. energy: -1.847 local terms energy: -407.354108 where: bonds (distance) C4'-P energy: -78.880 bonds (distance) P-C4' energy: -85.573 flat angles C4'-P-C4' energy: -87.207 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -109.609 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1368.425718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.425718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.025718 (E_RNA) where: Base-Base interactions energy: -757.931 where: short stacking energy: -342.116 Base-Backbone interact. energy: 0.655 local terms energy: -398.750497 where: bonds (distance) C4'-P energy: -72.999 bonds (distance) P-C4' energy: -83.272 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -105.754 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1298.504330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.504330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.104330 (E_RNA) where: Base-Base interactions energy: -835.353 where: short stacking energy: -351.402 Base-Backbone interact. energy: 2.457 local terms energy: -379.208398 where: bonds (distance) C4'-P energy: -78.260 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -80.054 flat angles P-C4'-P energy: -58.695 tors. eta vs tors. theta energy: -97.800 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1179.815541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.815541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.815541 (E_RNA) where: Base-Base interactions energy: -684.839 where: short stacking energy: -316.497 Base-Backbone interact. energy: -1.130 local terms energy: -358.846389 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -69.841 flat angles C4'-P-C4' energy: -83.854 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -86.114 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1144.883291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.883291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.083291 (E_RNA) where: Base-Base interactions energy: -690.609 where: short stacking energy: -313.408 Base-Backbone interact. energy: 1.783 local terms energy: -337.257734 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -72.510 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -82.721 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -889.446913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.446913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.846913 (E_RNA) where: Base-Base interactions energy: -495.105 where: short stacking energy: -234.769 Base-Backbone interact. energy: -0.774 local terms energy: -299.968149 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -73.908 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -61.313 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -954.169109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.169109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.369109 (E_RNA) where: Base-Base interactions energy: -574.538 where: short stacking energy: -238.428 Base-Backbone interact. energy: -0.575 local terms energy: -296.256117 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -752.059295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.059295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.459295 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -194.926 Base-Backbone interact. energy: 1.297 local terms energy: -227.505046 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1556.126619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.126619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.926619 (E_RNA) where: Base-Base interactions energy: -917.643 where: short stacking energy: -384.440 Base-Backbone interact. energy: -1.463 local terms energy: -449.819991 where: bonds (distance) C4'-P energy: -84.061 bonds (distance) P-C4' energy: -93.986 flat angles C4'-P-C4' energy: -94.252 flat angles P-C4'-P energy: -67.356 tors. eta vs tors. theta energy: -110.165 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1539.087209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.087209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.887209 (E_RNA) where: Base-Base interactions energy: -991.520 where: short stacking energy: -396.775 Base-Backbone interact. energy: -0.641 local terms energy: -404.726573 where: bonds (distance) C4'-P energy: -69.771 bonds (distance) P-C4' energy: -75.135 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -65.656 tors. eta vs tors. theta energy: -118.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1471.012770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.012770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.012770 (E_RNA) where: Base-Base interactions energy: -884.710 where: short stacking energy: -386.233 Base-Backbone interact. energy: -1.228 local terms energy: -405.074845 where: bonds (distance) C4'-P energy: -66.295 bonds (distance) P-C4' energy: -80.856 flat angles C4'-P-C4' energy: -93.407 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -113.347 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1371.899608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.899608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.699608 (E_RNA) where: Base-Base interactions energy: -780.051 where: short stacking energy: -327.511 Base-Backbone interact. energy: -1.833 local terms energy: -375.815696 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -77.644 flat angles C4'-P-C4' energy: -76.548 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -96.613 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1255.546182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.546182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.746182 (E_RNA) where: Base-Base interactions energy: -804.559 where: short stacking energy: -325.478 Base-Backbone interact. energy: 2.477 local terms energy: -379.663881 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -80.967 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -94.482 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1193.381682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.381682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.381682 (E_RNA) where: Base-Base interactions energy: -739.066 where: short stacking energy: -323.846 Base-Backbone interact. energy: -1.399 local terms energy: -335.916759 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -90.177 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1108.936203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.936203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.136203 (E_RNA) where: Base-Base interactions energy: -634.913 where: short stacking energy: -283.889 Base-Backbone interact. energy: -1.214 local terms energy: -345.009271 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -70.430 flat angles C4'-P-C4' energy: -72.072 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -85.885 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -894.221378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.221378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.421378 (E_RNA) where: Base-Base interactions energy: -493.918 where: short stacking energy: -230.721 Base-Backbone interact. energy: -2.154 local terms energy: -315.348964 where: bonds (distance) C4'-P energy: -80.231 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -897.099400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.099400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.099400 (E_RNA) where: Base-Base interactions energy: -511.304 where: short stacking energy: -223.976 Base-Backbone interact. energy: 0.156 local terms energy: -295.951567 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -71.627 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -770.514442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.514442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.314442 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -188.595 Base-Backbone interact. energy: 1.251 local terms energy: -272.926617 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -80.478 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1575.719576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.719576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.919576 (E_RNA) where: Base-Base interactions energy: -987.826 where: short stacking energy: -404.700 Base-Backbone interact. energy: -0.744 local terms energy: -441.349953 where: bonds (distance) C4'-P energy: -88.939 bonds (distance) P-C4' energy: -76.272 flat angles C4'-P-C4' energy: -93.967 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -117.244 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1516.935408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.935408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.935408 (E_RNA) where: Base-Base interactions energy: -913.140 where: short stacking energy: -380.624 Base-Backbone interact. energy: -3.257 local terms energy: -420.538155 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -90.381 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -62.298 tors. eta vs tors. theta energy: -103.422 Dist. restrs. and SS energy: -180.000 (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: 88 Temperature: 1.000000 Total energy: -1459.320031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.320031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.720031 (E_RNA) where: Base-Base interactions energy: -891.193 where: short stacking energy: -374.764 Base-Backbone interact. energy: -2.417 local terms energy: -382.110371 where: bonds (distance) C4'-P energy: -68.105 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -87.990 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -104.612 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1383.317684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.317684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.317684 (E_RNA) where: Base-Base interactions energy: -769.492 where: short stacking energy: -333.068 Base-Backbone interact. energy: -1.414 local terms energy: -396.411449 where: bonds (distance) C4'-P energy: -76.880 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -80.701 flat angles P-C4'-P energy: -61.922 tors. eta vs tors. theta energy: -102.419 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1257.075567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.075567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.675567 (E_RNA) where: Base-Base interactions energy: -816.219 where: short stacking energy: -349.510 Base-Backbone interact. energy: -1.859 local terms energy: -370.597367 where: bonds (distance) C4'-P energy: -69.844 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -74.744 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -95.374 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1225.023022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.023022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.023022 (E_RNA) where: Base-Base interactions energy: -742.848 where: short stacking energy: -315.598 Base-Backbone interact. energy: -1.276 local terms energy: -363.899381 where: bonds (distance) C4'-P energy: -69.955 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -88.115 flat angles P-C4'-P energy: -56.378 tors. eta vs tors. theta energy: -86.924 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1115.125740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.125740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.525740 (E_RNA) where: Base-Base interactions energy: -628.999 where: short stacking energy: -289.974 Base-Backbone interact. energy: 0.563 local terms energy: -357.090476 where: bonds (distance) C4'-P energy: -70.858 bonds (distance) P-C4' energy: -76.929 flat angles C4'-P-C4' energy: -79.613 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -76.980 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -937.352400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.352400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.552400 (E_RNA) where: Base-Base interactions energy: -518.524 where: short stacking energy: -238.640 Base-Backbone interact. energy: -1.940 local terms energy: -325.089214 where: bonds (distance) C4'-P energy: -77.172 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -81.085 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -843.563921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.563921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.363921 (E_RNA) where: Base-Base interactions energy: -467.015 where: short stacking energy: -232.359 Base-Backbone interact. energy: 1.061 local terms energy: -289.409834 where: bonds (distance) C4'-P energy: -71.435 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -863.909975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.909975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.709975 (E_RNA) where: Base-Base interactions energy: -491.546 where: short stacking energy: -211.345 Base-Backbone interact. energy: -0.904 local terms energy: -274.259445 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1581.929391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.929391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.129391 (E_RNA) where: Base-Base interactions energy: -1000.599 where: short stacking energy: -413.248 Base-Backbone interact. energy: -1.864 local terms energy: -433.665868 where: bonds (distance) C4'-P energy: -85.528 bonds (distance) P-C4' energy: -76.074 flat angles C4'-P-C4' energy: -79.282 flat angles P-C4'-P energy: -71.335 tors. eta vs tors. theta energy: -121.448 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1511.381426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.381426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.781426 (E_RNA) where: Base-Base interactions energy: -904.817 where: short stacking energy: -399.897 Base-Backbone interact. energy: 1.700 local terms energy: -424.664854 where: bonds (distance) C4'-P energy: -77.166 bonds (distance) P-C4' energy: -78.721 flat angles C4'-P-C4' energy: -87.833 flat angles P-C4'-P energy: -65.023 tors. eta vs tors. theta energy: -115.922 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1437.864303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.864303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.464303 (E_RNA) where: Base-Base interactions energy: -849.592 where: short stacking energy: -373.547 Base-Backbone interact. energy: -2.782 local terms energy: -400.090039 where: bonds (distance) C4'-P energy: -73.951 bonds (distance) P-C4' energy: -88.274 flat angles C4'-P-C4' energy: -76.701 flat angles P-C4'-P energy: -55.425 tors. eta vs tors. theta energy: -105.740 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1292.335388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.335388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.935388 (E_RNA) where: Base-Base interactions energy: -830.794 where: short stacking energy: -353.941 Base-Backbone interact. energy: -2.032 local terms energy: -373.108830 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -80.990 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -54.284 tors. eta vs tors. theta energy: -87.777 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1359.729442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.729442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.529442 (E_RNA) where: Base-Base interactions energy: -749.859 where: short stacking energy: -329.796 Base-Backbone interact. energy: -0.734 local terms energy: -385.936159 where: bonds (distance) C4'-P energy: -76.250 bonds (distance) P-C4' energy: -76.380 flat angles C4'-P-C4' energy: -79.133 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -99.296 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1174.823604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.823604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.223604 (E_RNA) where: Base-Base interactions energy: -681.706 where: short stacking energy: -317.436 Base-Backbone interact. energy: -0.281 local terms energy: -363.236413 where: bonds (distance) C4'-P energy: -70.653 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -92.827 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -84.743 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1225.092285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.092285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.892285 (E_RNA) where: Base-Base interactions energy: -770.599 where: short stacking energy: -333.781 Base-Backbone interact. energy: -1.540 local terms energy: -337.753191 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -77.578 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -90.931 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -907.411243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.411243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.611243 (E_RNA) where: Base-Base interactions energy: -499.653 where: short stacking energy: -230.507 Base-Backbone interact. energy: -0.500 local terms energy: -306.457490 where: bonds (distance) C4'-P energy: -67.196 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -70.985 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -968.438913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.438913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.238913 (E_RNA) where: Base-Base interactions energy: -575.228 where: short stacking energy: -254.128 Base-Backbone interact. energy: 0.300 local terms energy: -287.310171 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -71.123 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -822.798135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.798135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.798135 (E_RNA) where: Base-Base interactions energy: -453.162 where: short stacking energy: -192.902 Base-Backbone interact. energy: -1.702 local terms energy: -277.934214 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -79.690 flat angles C4'-P-C4' energy: -70.475 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1577.885178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.885178 (E_RNA) where: Base-Base interactions energy: -987.034 where: short stacking energy: -403.510 Base-Backbone interact. energy: -0.962 local terms energy: -445.889156 where: bonds (distance) C4'-P energy: -80.618 bonds (distance) P-C4' energy: -91.827 flat angles C4'-P-C4' energy: -93.088 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -119.378 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1504.569237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.569237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.169237 (E_RNA) where: Base-Base interactions energy: -916.602 where: short stacking energy: -397.244 Base-Backbone interact. energy: -0.414 local terms energy: -402.153066 where: bonds (distance) C4'-P energy: -76.856 bonds (distance) P-C4' energy: -68.465 flat angles C4'-P-C4' energy: -89.999 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -108.035 Dist. restrs. and SS energy: -185.400 (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: 90 Temperature: 1.000000 Total energy: -1431.170093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.170093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.970093 (E_RNA) where: Base-Base interactions energy: -856.711 where: short stacking energy: -364.027 Base-Backbone interact. energy: -0.483 local terms energy: -395.775399 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -85.408 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -113.750 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1298.106688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.106688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.106688 (E_RNA) where: Base-Base interactions energy: -850.563 where: short stacking energy: -335.392 Base-Backbone interact. energy: -0.384 local terms energy: -366.159666 where: bonds (distance) C4'-P energy: -77.024 bonds (distance) P-C4' energy: -77.814 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -94.986 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1360.306086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.306086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.306086 (E_RNA) where: Base-Base interactions energy: -766.059 where: short stacking energy: -334.182 Base-Backbone interact. energy: 0.616 local terms energy: -378.863680 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -83.612 flat angles C4'-P-C4' energy: -74.044 flat angles P-C4'-P energy: -52.351 tors. eta vs tors. theta energy: -94.389 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1174.527832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.527832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.327832 (E_RNA) where: Base-Base interactions energy: -683.019 where: short stacking energy: -312.318 Base-Backbone interact. energy: 5.331 local terms energy: -372.639156 where: bonds (distance) C4'-P energy: -64.107 bonds (distance) P-C4' energy: -81.054 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -85.402 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1146.117577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.117577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.917577 (E_RNA) where: Base-Base interactions energy: -690.924 where: short stacking energy: -287.088 Base-Backbone interact. energy: -1.133 local terms energy: -338.860534 where: bonds (distance) C4'-P energy: -74.470 bonds (distance) P-C4' energy: -77.130 flat angles C4'-P-C4' energy: -72.805 flat angles P-C4'-P energy: -47.199 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -924.839606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.839606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.039606 (E_RNA) where: Base-Base interactions energy: -518.237 where: short stacking energy: -255.777 Base-Backbone interact. energy: -1.253 local terms energy: -304.550081 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -74.889 flat angles P-C4'-P energy: -50.062 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1022.024770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.024770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.624770 (E_RNA) where: Base-Base interactions energy: -592.549 where: short stacking energy: -277.182 Base-Backbone interact. energy: 3.220 local terms energy: -310.295374 where: bonds (distance) C4'-P energy: -74.670 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -66.015 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -884.789149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.789149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.989149 (E_RNA) where: Base-Base interactions energy: -523.467 where: short stacking energy: -235.348 Base-Backbone interact. energy: 3.762 local terms energy: -273.284702 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1574.308544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.308544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.708544 (E_RNA) where: Base-Base interactions energy: -989.338 where: short stacking energy: -429.265 Base-Backbone interact. energy: 0.112 local terms energy: -437.482971 where: bonds (distance) C4'-P energy: -80.580 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -89.776 flat angles P-C4'-P energy: -60.743 tors. eta vs tors. theta energy: -125.199 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1518.047763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.047763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.847763 (E_RNA) where: Base-Base interactions energy: -903.322 where: short stacking energy: -390.795 Base-Backbone interact. energy: 0.809 local terms energy: -428.334196 where: bonds (distance) C4'-P energy: -78.739 bonds (distance) P-C4' energy: -84.671 flat angles C4'-P-C4' energy: -88.476 flat angles P-C4'-P energy: -65.139 tors. eta vs tors. theta energy: -111.310 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1454.888063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.688063 (E_RNA) where: Base-Base interactions energy: -872.373 where: short stacking energy: -357.363 Base-Backbone interact. energy: -1.428 local terms energy: -402.886839 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -83.296 flat angles C4'-P-C4' energy: -85.867 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -104.480 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1434.366132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.366132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.366132 (E_RNA) where: Base-Base interactions energy: -816.179 where: short stacking energy: -346.536 Base-Backbone interact. energy: 0.632 local terms energy: -384.819163 where: bonds (distance) C4'-P energy: -70.667 bonds (distance) P-C4' energy: -81.734 flat angles C4'-P-C4' energy: -82.207 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -103.619 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1260.771557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.771557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.171557 (E_RNA) where: Base-Base interactions energy: -813.272 where: short stacking energy: -326.978 Base-Backbone interact. energy: 2.885 local terms energy: -365.784807 where: bonds (distance) C4'-P energy: -68.124 bonds (distance) P-C4' energy: -81.761 flat angles C4'-P-C4' energy: -79.490 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -85.688 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1177.255304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.255304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.855304 (E_RNA) where: Base-Base interactions energy: -689.671 where: short stacking energy: -323.562 Base-Backbone interact. energy: -2.453 local terms energy: -353.730816 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: -131.400 (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: 91 Temperature: 1.200000 Total energy: -1174.541640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.541640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.141640 (E_RNA) where: Base-Base interactions energy: -705.322 where: short stacking energy: -301.362 Base-Backbone interact. energy: -0.960 local terms energy: -345.860233 where: bonds (distance) C4'-P energy: -77.614 bonds (distance) P-C4' energy: -71.289 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -71.146 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1090.809203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.809203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.809203 (E_RNA) where: Base-Base interactions energy: -630.389 where: short stacking energy: -275.900 Base-Backbone interact. energy: -3.121 local terms energy: -313.299362 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -83.069 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -867.502906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.502906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.102906 (E_RNA) where: Base-Base interactions energy: -474.566 where: short stacking energy: -229.509 Base-Backbone interact. energy: 3.924 local terms energy: -301.460610 where: bonds (distance) C4'-P energy: -67.698 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -817.526890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.526890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.926890 (E_RNA) where: Base-Base interactions energy: -466.947 where: short stacking energy: -201.486 Base-Backbone interact. energy: 0.537 local terms energy: -275.517097 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -72.942 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1552.191076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.191076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.191076 (E_RNA) where: Base-Base interactions energy: -928.480 where: short stacking energy: -415.296 Base-Backbone interact. energy: 1.213 local terms energy: -444.924424 where: bonds (distance) C4'-P energy: -86.712 bonds (distance) P-C4' energy: -88.757 flat angles C4'-P-C4' energy: -98.871 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -120.836 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1542.172509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.172509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.372509 (E_RNA) where: Base-Base interactions energy: -965.216 where: short stacking energy: -391.706 Base-Backbone interact. energy: -1.202 local terms energy: -429.954126 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -82.989 flat angles C4'-P-C4' energy: -89.845 flat angles P-C4'-P energy: -63.060 tors. eta vs tors. theta energy: -116.935 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1469.905062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.905062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.905062 (E_RNA) where: Base-Base interactions energy: -890.650 where: short stacking energy: -359.272 Base-Backbone interact. energy: 2.611 local terms energy: -401.865848 where: bonds (distance) C4'-P energy: -71.291 bonds (distance) P-C4' energy: -83.797 flat angles C4'-P-C4' energy: -91.223 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -103.686 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1432.082964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.082964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.282964 (E_RNA) where: Base-Base interactions energy: -807.673 where: short stacking energy: -352.098 Base-Backbone interact. energy: -1.081 local terms energy: -405.529513 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -81.478 flat angles C4'-P-C4' energy: -92.001 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -109.439 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1297.538000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.538000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.738000 (E_RNA) where: Base-Base interactions energy: -828.617 where: short stacking energy: -331.612 Base-Backbone interact. energy: 1.867 local terms energy: -387.987461 where: bonds (distance) C4'-P energy: -76.156 bonds (distance) P-C4' energy: -84.630 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -57.518 tors. eta vs tors. theta energy: -90.308 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1183.844778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.844778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.444778 (E_RNA) where: Base-Base interactions energy: -706.733 where: short stacking energy: -322.049 Base-Backbone interact. energy: 0.853 local terms energy: -346.565285 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -81.709 flat angles C4'-P-C4' energy: -80.929 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -86.221 Dist. restrs. and SS energy: -131.400 (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: 92 Temperature: 1.200000 Total energy: -1209.310539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.310539 (E_RNA) where: Base-Base interactions energy: -712.756 where: short stacking energy: -304.737 Base-Backbone interact. energy: -2.182 local terms energy: -368.372535 where: bonds (distance) C4'-P energy: -94.563 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -86.059 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1060.918802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.918802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.518802 (E_RNA) where: Base-Base interactions energy: -607.488 where: short stacking energy: -269.706 Base-Backbone interact. energy: -1.789 local terms energy: -329.242008 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -866.779548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.779548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.979548 (E_RNA) where: Base-Base interactions energy: -472.757 where: short stacking energy: -219.568 Base-Backbone interact. energy: 1.226 local terms energy: -303.448902 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -71.839 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -817.846090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.846090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.846090 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -186.491 Base-Backbone interact. energy: -2.792 local terms energy: -282.137559 where: bonds (distance) C4'-P energy: -79.825 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1523.816795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.816795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.016795 (E_RNA) where: Base-Base interactions energy: -901.766 where: short stacking energy: -403.483 Base-Backbone interact. energy: -1.335 local terms energy: -438.916019 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -83.262 flat angles C4'-P-C4' energy: -94.527 flat angles P-C4'-P energy: -68.442 tors. eta vs tors. theta energy: -113.784 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1548.068466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.068466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.068466 (E_RNA) where: Base-Base interactions energy: -964.172 where: short stacking energy: -395.824 Base-Backbone interact. energy: -0.856 local terms energy: -439.040484 where: bonds (distance) C4'-P energy: -82.794 bonds (distance) P-C4' energy: -80.704 flat angles C4'-P-C4' energy: -96.884 flat angles P-C4'-P energy: -62.285 tors. eta vs tors. theta energy: -116.374 Dist. restrs. and SS energy: -144.000 (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: 93 Temperature: 1.000000 Total energy: -1500.624360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.624360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.224360 (E_RNA) where: Base-Base interactions energy: -917.742 where: short stacking energy: -388.543 Base-Backbone interact. energy: -3.072 local terms energy: -403.410662 where: bonds (distance) C4'-P energy: -70.240 bonds (distance) P-C4' energy: -73.472 flat angles C4'-P-C4' energy: -83.518 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -114.224 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1410.719440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.719440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.519440 (E_RNA) where: Base-Base interactions energy: -789.304 where: short stacking energy: -332.502 Base-Backbone interact. energy: -0.548 local terms energy: -388.666895 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -58.972 tors. eta vs tors. theta energy: -101.732 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1269.845447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.845447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.645447 (E_RNA) where: Base-Base interactions energy: -817.514 where: short stacking energy: -342.853 Base-Backbone interact. energy: -1.677 local terms energy: -371.454015 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -79.394 flat angles P-C4'-P energy: -53.430 tors. eta vs tors. theta energy: -100.949 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1214.835746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.835746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.435746 (E_RNA) where: Base-Base interactions energy: -723.149 where: short stacking energy: -308.797 Base-Backbone interact. energy: 0.084 local terms energy: -369.370755 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -84.037 flat angles C4'-P-C4' energy: -79.521 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -87.987 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1119.278200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.278200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.878200 (E_RNA) where: Base-Base interactions energy: -646.897 where: short stacking energy: -307.591 Base-Backbone interact. energy: -0.343 local terms energy: -340.638318 where: bonds (distance) C4'-P energy: -73.095 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -78.207 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1127.241128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.241128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.041128 (E_RNA) where: Base-Base interactions energy: -647.542 where: short stacking energy: -282.836 Base-Backbone interact. energy: 4.269 local terms energy: -332.768107 where: bonds (distance) C4'-P energy: -72.267 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -919.102006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.102006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.502006 (E_RNA) where: Base-Base interactions energy: -523.706 where: short stacking energy: -243.407 Base-Backbone interact. energy: 0.341 local terms energy: -293.136997 where: bonds (distance) C4'-P energy: -62.957 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -65.807 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -853.450541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.450541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.250541 (E_RNA) where: Base-Base interactions energy: -475.119 where: short stacking energy: -223.228 Base-Backbone interact. energy: 7.645 local terms energy: -288.776522 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1563.236422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.236422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.036422 (E_RNA) where: Base-Base interactions energy: -929.593 where: short stacking energy: -419.173 Base-Backbone interact. energy: -1.110 local terms energy: -445.333314 where: bonds (distance) C4'-P energy: -86.293 bonds (distance) P-C4' energy: -82.806 flat angles C4'-P-C4' energy: -99.989 flat angles P-C4'-P energy: -57.574 tors. eta vs tors. theta energy: -118.672 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1538.007821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.007821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.207821 (E_RNA) where: Base-Base interactions energy: -982.545 where: short stacking energy: -411.631 Base-Backbone interact. energy: -1.495 local terms energy: -408.168367 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -78.221 flat angles C4'-P-C4' energy: -77.143 flat angles P-C4'-P energy: -67.650 tors. eta vs tors. theta energy: -119.660 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1504.111140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.111140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.111140 (E_RNA) where: Base-Base interactions energy: -921.352 where: short stacking energy: -365.246 Base-Backbone interact. energy: -3.394 local terms energy: -399.365087 where: bonds (distance) C4'-P energy: -72.566 bonds (distance) P-C4' energy: -75.166 flat angles C4'-P-C4' energy: -93.417 flat angles P-C4'-P energy: -58.173 tors. eta vs tors. theta energy: -100.043 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1434.319292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.319292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.919292 (E_RNA) where: Base-Base interactions energy: -836.346 where: short stacking energy: -364.136 Base-Backbone interact. energy: 3.500 local terms energy: -380.073475 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -79.558 flat angles C4'-P-C4' energy: -86.438 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -105.021 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1270.017178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.017178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.617178 (E_RNA) where: Base-Base interactions energy: -813.410 where: short stacking energy: -339.579 Base-Backbone interact. energy: -3.136 local terms energy: -376.071813 where: bonds (distance) C4'-P energy: -75.256 bonds (distance) P-C4' energy: -79.158 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -94.905 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1216.160667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.160667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.760667 (E_RNA) where: Base-Base interactions energy: -725.279 where: short stacking energy: -324.350 Base-Backbone interact. energy: 0.546 local terms energy: -369.028117 where: bonds (distance) C4'-P energy: -62.913 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -80.771 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -98.188 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1207.307956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.307956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.907956 (E_RNA) where: Base-Base interactions energy: -709.268 where: short stacking energy: -321.873 Base-Backbone interact. energy: -2.296 local terms energy: -337.344159 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -57.905 tors. eta vs tors. theta energy: -84.354 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1102.809583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.809583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.809583 (E_RNA) where: Base-Base interactions energy: -651.384 where: short stacking energy: -276.249 Base-Backbone interact. energy: -2.296 local terms energy: -323.130343 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -71.139 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -922.778081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.778081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.178081 (E_RNA) where: Base-Base interactions energy: -518.909 where: short stacking energy: -248.739 Base-Backbone interact. energy: -2.234 local terms energy: -290.034757 where: bonds (distance) C4'-P energy: -59.767 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -854.555666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.555666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.355666 (E_RNA) where: Base-Base interactions energy: -489.509 where: short stacking energy: -223.743 Base-Backbone interact. energy: -1.038 local terms energy: -266.808539 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -68.054 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1554.508159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.508159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.708159 (E_RNA) where: Base-Base interactions energy: -941.522 where: short stacking energy: -424.742 Base-Backbone interact. energy: -1.162 local terms energy: -430.024406 where: bonds (distance) C4'-P energy: -76.016 bonds (distance) P-C4' energy: -82.757 flat angles C4'-P-C4' energy: -85.047 flat angles P-C4'-P energy: -66.284 tors. eta vs tors. theta energy: -119.920 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1542.280084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.280084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.480084 (E_RNA) where: Base-Base interactions energy: -935.720 where: short stacking energy: -393.837 Base-Backbone interact. energy: -2.043 local terms energy: -422.717671 where: bonds (distance) C4'-P energy: -87.460 bonds (distance) P-C4' energy: -87.364 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -57.661 tors. eta vs tors. theta energy: -112.047 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1524.006482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.006482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.206482 (E_RNA) where: Base-Base interactions energy: -976.938 where: short stacking energy: -404.112 Base-Backbone interact. energy: 0.999 local terms energy: -402.268076 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -79.064 flat angles C4'-P-C4' energy: -80.653 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -114.393 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1455.512918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.512918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.112918 (E_RNA) where: Base-Base interactions energy: -846.730 where: short stacking energy: -379.481 Base-Backbone interact. energy: -1.400 local terms energy: -376.983411 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -112.232 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1273.965900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.965900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.965900 (E_RNA) where: Base-Base interactions energy: -783.201 where: short stacking energy: -326.698 Base-Backbone interact. energy: 0.715 local terms energy: -401.479959 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -85.316 flat angles P-C4'-P energy: -59.999 tors. eta vs tors. theta energy: -102.675 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1230.921965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.921965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.521965 (E_RNA) where: Base-Base interactions energy: -766.136 where: short stacking energy: -326.622 Base-Backbone interact. energy: -1.780 local terms energy: -340.606630 where: bonds (distance) C4'-P energy: -71.658 bonds (distance) P-C4' energy: -65.799 flat angles C4'-P-C4' energy: -70.517 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -82.702 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1210.687496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.687496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.487496 (E_RNA) where: Base-Base interactions energy: -706.511 where: short stacking energy: -302.334 Base-Backbone interact. energy: 1.116 local terms energy: -345.092735 where: bonds (distance) C4'-P energy: -73.268 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -70.919 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -90.225 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1134.478716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.478716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.678716 (E_RNA) where: Base-Base interactions energy: -648.121 where: short stacking energy: -295.453 Base-Backbone interact. energy: 0.422 local terms energy: -358.979918 where: bonds (distance) C4'-P energy: -69.074 bonds (distance) P-C4' energy: -73.447 flat angles C4'-P-C4' energy: -77.380 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -935.582312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.582312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.182312 (E_RNA) where: Base-Base interactions energy: -541.754 where: short stacking energy: -239.806 Base-Backbone interact. energy: 1.319 local terms energy: -290.747132 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -68.344 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -859.561320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.561320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.161320 (E_RNA) where: Base-Base interactions energy: -471.534 where: short stacking energy: -218.078 Base-Backbone interact. energy: -0.684 local terms energy: -291.944002 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1584.654637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.654637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.054637 (E_RNA) where: Base-Base interactions energy: -951.218 where: short stacking energy: -401.966 Base-Backbone interact. energy: -3.982 local terms energy: -445.854021 where: bonds (distance) C4'-P energy: -81.114 bonds (distance) P-C4' energy: -87.948 flat angles C4'-P-C4' energy: -95.845 flat angles P-C4'-P energy: -59.724 tors. eta vs tors. theta energy: -121.223 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1522.212336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.212336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.212336 (E_RNA) where: Base-Base interactions energy: -916.427 where: short stacking energy: -401.702 Base-Backbone interact. energy: -1.463 local terms energy: -424.322086 where: bonds (distance) C4'-P energy: -78.754 bonds (distance) P-C4' energy: -74.763 flat angles C4'-P-C4' energy: -92.455 flat angles P-C4'-P energy: -66.189 tors. eta vs tors. theta energy: -112.160 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1491.858945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.858945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.258945 (E_RNA) where: Base-Base interactions energy: -946.628 where: short stacking energy: -399.248 Base-Backbone interact. energy: -1.616 local terms energy: -396.014658 where: bonds (distance) C4'-P energy: -65.374 bonds (distance) P-C4' energy: -73.132 flat angles C4'-P-C4' energy: -83.207 flat angles P-C4'-P energy: -61.587 tors. eta vs tors. theta energy: -112.715 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1451.209641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.209641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.009641 (E_RNA) where: Base-Base interactions energy: -822.989 where: short stacking energy: -352.029 Base-Backbone interact. energy: -0.221 local terms energy: -395.799534 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -92.612 flat angles P-C4'-P energy: -64.481 tors. eta vs tors. theta energy: -104.342 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1277.097345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.097345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.097345 (E_RNA) where: Base-Base interactions energy: -788.342 where: short stacking energy: -348.037 Base-Backbone interact. energy: 0.597 local terms energy: -372.351791 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -61.526 tors. eta vs tors. theta energy: -96.088 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1244.488910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.488910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.288910 (E_RNA) where: Base-Base interactions energy: -791.248 where: short stacking energy: -321.335 Base-Backbone interact. energy: -2.877 local terms energy: -362.163842 where: bonds (distance) C4'-P energy: -78.856 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -90.512 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1225.219410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.219410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.419410 (E_RNA) where: Base-Base interactions energy: -750.528 where: short stacking energy: -313.239 Base-Backbone interact. energy: -1.462 local terms energy: -300.429567 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -78.408 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1122.000815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.000815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.600815 (E_RNA) where: Base-Base interactions energy: -641.986 where: short stacking energy: -297.008 Base-Backbone interact. energy: 0.403 local terms energy: -349.017506 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -79.570 flat angles C4'-P-C4' energy: -80.924 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -889.649401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.649401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.649401 (E_RNA) where: Base-Base interactions energy: -479.172 where: short stacking energy: -223.674 Base-Backbone interact. energy: -0.968 local terms energy: -310.509203 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -71.786 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -857.585611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.585611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.585611 (E_RNA) where: Base-Base interactions energy: -485.761 where: short stacking energy: -216.765 Base-Backbone interact. energy: -0.900 local terms energy: -271.924741 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -64.571 flat angles C4'-P-C4' energy: -63.349 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1573.042480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.042480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.642480 (E_RNA) where: Base-Base interactions energy: -945.830 where: short stacking energy: -396.443 Base-Backbone interact. energy: -4.668 local terms energy: -446.144976 where: bonds (distance) C4'-P energy: -80.253 bonds (distance) P-C4' energy: -84.459 flat angles C4'-P-C4' energy: -94.010 flat angles P-C4'-P energy: -68.924 tors. eta vs tors. theta energy: -118.498 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1515.328672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.728672 (E_RNA) where: Base-Base interactions energy: -892.289 where: short stacking energy: -386.100 Base-Backbone interact. energy: -3.067 local terms energy: -427.372843 where: bonds (distance) C4'-P energy: -80.298 bonds (distance) P-C4' energy: -75.886 flat angles C4'-P-C4' energy: -87.667 flat angles P-C4'-P energy: -69.317 tors. eta vs tors. theta energy: -114.205 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1547.125180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.125180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.725180 (E_RNA) where: Base-Base interactions energy: -956.667 where: short stacking energy: -409.192 Base-Backbone interact. energy: 0.381 local terms energy: -441.438872 where: bonds (distance) C4'-P energy: -87.098 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -90.979 flat angles P-C4'-P energy: -66.084 tors. eta vs tors. theta energy: -117.230 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1490.775588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.775588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.575588 (E_RNA) where: Base-Base interactions energy: -851.534 where: short stacking energy: -358.051 Base-Backbone interact. energy: 0.051 local terms energy: -407.092838 where: bonds (distance) C4'-P energy: -78.947 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -90.935 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -113.885 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1283.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.862791 (E_RNA) where: Base-Base interactions energy: -802.061 where: short stacking energy: -338.051 Base-Backbone interact. energy: -1.735 local terms energy: -355.066522 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -98.790 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1274.377906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.377906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.177906 (E_RNA) where: Base-Base interactions energy: -743.665 where: short stacking energy: -319.228 Base-Backbone interact. energy: 1.578 local terms energy: -363.091105 where: bonds (distance) C4'-P energy: -76.885 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -80.171 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -90.490 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1176.930219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.930219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.530219 (E_RNA) where: Base-Base interactions energy: -768.738 where: short stacking energy: -296.219 Base-Backbone interact. energy: 0.216 local terms energy: -331.008112 where: bonds (distance) C4'-P energy: -70.204 bonds (distance) P-C4' energy: -73.306 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -78.144 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1137.122031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.122031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.922031 (E_RNA) where: Base-Base interactions energy: -661.827 where: short stacking energy: -283.241 Base-Backbone interact. energy: 0.070 local terms energy: -342.165564 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -73.959 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -80.365 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -931.048748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.048748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.048748 (E_RNA) where: Base-Base interactions energy: -506.527 where: short stacking energy: -232.396 Base-Backbone interact. energy: -2.175 local terms energy: -314.347133 where: bonds (distance) C4'-P energy: -63.839 bonds (distance) P-C4' energy: -74.117 flat angles C4'-P-C4' energy: -74.155 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -844.957849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.957849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.757849 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -201.820 Base-Backbone interact. energy: -2.230 local terms energy: -321.986449 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -72.117 flat angles C4'-P-C4' energy: -68.851 flat angles P-C4'-P energy: -57.062 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1593.185452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.185452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.985452 (E_RNA) where: Base-Base interactions energy: -945.284 where: short stacking energy: -406.620 Base-Backbone interact. energy: -2.544 local terms energy: -458.157614 where: bonds (distance) C4'-P energy: -79.973 bonds (distance) P-C4' energy: -82.084 flat angles C4'-P-C4' energy: -95.394 flat angles P-C4'-P energy: -77.066 tors. eta vs tors. theta energy: -123.641 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1561.217639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.217639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.817639 (E_RNA) where: Base-Base interactions energy: -961.709 where: short stacking energy: -391.854 Base-Backbone interact. energy: 0.123 local terms energy: -414.231897 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -86.432 flat angles C4'-P-C4' energy: -89.391 flat angles P-C4'-P energy: -60.566 tors. eta vs tors. theta energy: -112.534 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1496.218285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.218285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.818285 (E_RNA) where: Base-Base interactions energy: -934.952 where: short stacking energy: -387.061 Base-Backbone interact. energy: -1.344 local terms energy: -410.522637 where: bonds (distance) C4'-P energy: -74.424 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -94.911 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -109.879 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1476.912407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.912407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.112407 (E_RNA) where: Base-Base interactions energy: -843.223 where: short stacking energy: -379.255 Base-Backbone interact. energy: -2.004 local terms energy: -404.885006 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -85.453 flat angles C4'-P-C4' energy: -86.868 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -118.220 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1282.233228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.233228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.033228 (E_RNA) where: Base-Base interactions energy: -788.538 where: short stacking energy: -332.059 Base-Backbone interact. energy: -0.457 local terms energy: -369.037812 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -76.723 flat angles C4'-P-C4' energy: -87.720 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -95.058 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1268.015719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.015719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.015719 (E_RNA) where: Base-Base interactions energy: -732.289 where: short stacking energy: -324.930 Base-Backbone interact. energy: -1.643 local terms energy: -363.082915 where: bonds (distance) C4'-P energy: -73.351 bonds (distance) P-C4' energy: -70.323 flat angles C4'-P-C4' energy: -79.716 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -90.261 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1160.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.667519 (E_RNA) where: Base-Base interactions energy: -718.933 where: short stacking energy: -324.890 Base-Backbone interact. energy: -1.618 local terms energy: -352.116588 where: bonds (distance) C4'-P energy: -68.971 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -77.025 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -96.800 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1123.485926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.485926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.485926 (E_RNA) where: Base-Base interactions energy: -640.770 where: short stacking energy: -287.529 Base-Backbone interact. energy: -1.978 local terms energy: -345.738609 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -86.126 flat angles C4'-P-C4' energy: -87.532 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -74.180 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -877.918521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.918521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.918521 (E_RNA) where: Base-Base interactions energy: -504.741 where: short stacking energy: -227.421 Base-Backbone interact. energy: 1.179 local terms energy: -284.356088 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -918.351191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.351191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.351191 (E_RNA) where: Base-Base interactions energy: -530.327 where: short stacking energy: -244.832 Base-Backbone interact. energy: -0.940 local terms energy: -279.084063 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1600.136450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.136450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.536450 (E_RNA) where: Base-Base interactions energy: -975.236 where: short stacking energy: -417.047 Base-Backbone interact. energy: -2.504 local terms energy: -447.796230 where: bonds (distance) C4'-P energy: -76.739 bonds (distance) P-C4' energy: -93.387 flat angles C4'-P-C4' energy: -90.603 flat angles P-C4'-P energy: -65.044 tors. eta vs tors. theta energy: -122.024 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1553.190527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.190527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.790527 (E_RNA) where: Base-Base interactions energy: -950.280 where: short stacking energy: -411.637 Base-Backbone interact. energy: -1.942 local terms energy: -415.568231 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -71.374 flat angles C4'-P-C4' energy: -98.088 flat angles P-C4'-P energy: -64.357 tors. eta vs tors. theta energy: -112.186 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1507.998818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.998818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.998818 (E_RNA) where: Base-Base interactions energy: -949.920 where: short stacking energy: -391.907 Base-Backbone interact. energy: -0.293 local terms energy: -413.785048 where: bonds (distance) C4'-P energy: -76.998 bonds (distance) P-C4' energy: -72.731 flat angles C4'-P-C4' energy: -79.097 flat angles P-C4'-P energy: -60.567 tors. eta vs tors. theta energy: -124.392 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1489.502660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.502660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.502660 (E_RNA) where: Base-Base interactions energy: -845.990 where: short stacking energy: -352.577 Base-Backbone interact. energy: -1.062 local terms energy: -408.450296 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -82.598 flat angles C4'-P-C4' energy: -90.081 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -113.060 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1321.900685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.900685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.300685 (E_RNA) where: Base-Base interactions energy: -812.712 where: short stacking energy: -351.655 Base-Backbone interact. energy: 1.666 local terms energy: -381.254847 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -72.006 flat angles C4'-P-C4' energy: -87.342 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -102.772 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1287.679331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.679331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.279331 (E_RNA) where: Base-Base interactions energy: -730.740 where: short stacking energy: -319.863 Base-Backbone interact. energy: -2.193 local terms energy: -369.346733 where: bonds (distance) C4'-P energy: -72.863 bonds (distance) P-C4' energy: -80.437 flat angles C4'-P-C4' energy: -83.992 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -95.064 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1137.153569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.153569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.753569 (E_RNA) where: Base-Base interactions energy: -721.513 where: short stacking energy: -293.364 Base-Backbone interact. energy: -2.473 local terms energy: -335.766871 where: bonds (distance) C4'-P energy: -63.447 bonds (distance) P-C4' energy: -69.690 flat angles C4'-P-C4' energy: -82.352 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1101.937803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.937803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.937803 (E_RNA) where: Base-Base interactions energy: -623.449 where: short stacking energy: -279.841 Base-Backbone interact. energy: -1.127 local terms energy: -342.361727 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -73.678 flat angles C4'-P-C4' energy: -81.126 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -956.997606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.997606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.197606 (E_RNA) where: Base-Base interactions energy: -581.487 where: short stacking energy: -261.228 Base-Backbone interact. energy: -0.654 local terms energy: -283.056275 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -863.254337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.254337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.854337 (E_RNA) where: Base-Base interactions energy: -485.827 where: short stacking energy: -202.194 Base-Backbone interact. energy: -2.136 local terms energy: -261.891696 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1581.530063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.530063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.330063 (E_RNA) where: Base-Base interactions energy: -962.071 where: short stacking energy: -396.604 Base-Backbone interact. energy: 0.090 local terms energy: -432.348819 where: bonds (distance) C4'-P energy: -81.147 bonds (distance) P-C4' energy: -84.865 flat angles C4'-P-C4' energy: -92.622 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -117.932 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1558.566988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.566988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.766988 (E_RNA) where: Base-Base interactions energy: -941.154 where: short stacking energy: -406.467 Base-Backbone interact. energy: -3.089 local terms energy: -423.523894 where: bonds (distance) C4'-P energy: -73.276 bonds (distance) P-C4' energy: -85.918 flat angles C4'-P-C4' energy: -90.039 flat angles P-C4'-P energy: -63.265 tors. eta vs tors. theta energy: -111.025 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1507.131697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.131697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.331697 (E_RNA) where: Base-Base interactions energy: -969.177 where: short stacking energy: -396.283 Base-Backbone interact. energy: -1.209 local terms energy: -390.945337 where: bonds (distance) C4'-P energy: -74.311 bonds (distance) P-C4' energy: -71.507 flat angles C4'-P-C4' energy: -79.334 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -116.853 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1492.341360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.341360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.941360 (E_RNA) where: Base-Base interactions energy: -867.593 where: short stacking energy: -387.706 Base-Backbone interact. energy: 0.697 local terms energy: -404.045365 where: bonds (distance) C4'-P energy: -73.247 bonds (distance) P-C4' energy: -75.437 flat angles C4'-P-C4' energy: -87.850 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -111.578 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1364.369609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.369609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.169609 (E_RNA) where: Base-Base interactions energy: -809.231 where: short stacking energy: -363.257 Base-Backbone interact. energy: -0.493 local terms energy: -385.445710 where: bonds (distance) C4'-P energy: -69.435 bonds (distance) P-C4' energy: -75.393 flat angles C4'-P-C4' energy: -78.403 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -108.091 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1284.200882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.200882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.000882 (E_RNA) where: Base-Base interactions energy: -792.784 where: short stacking energy: -345.287 Base-Backbone interact. energy: -1.749 local terms energy: -365.467796 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -79.459 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -108.493 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1169.356264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.356264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.156264 (E_RNA) where: Base-Base interactions energy: -744.914 where: short stacking energy: -295.903 Base-Backbone interact. energy: -1.714 local terms energy: -343.528820 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -77.344 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -91.312 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1148.260175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.260175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.660175 (E_RNA) where: Base-Base interactions energy: -655.111 where: short stacking energy: -291.501 Base-Backbone interact. energy: 2.165 local terms energy: -365.713986 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -74.668 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -56.936 tors. eta vs tors. theta energy: -93.874 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -901.234863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.234863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.234863 (E_RNA) where: Base-Base interactions energy: -488.894 where: short stacking energy: -223.505 Base-Backbone interact. energy: 3.982 local terms energy: -290.323332 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -71.912 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -965.166207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.166207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.566207 (E_RNA) where: Base-Base interactions energy: -563.569 where: short stacking energy: -218.563 Base-Backbone interact. energy: 0.550 local terms energy: -290.546302 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1595.974193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.974193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.374193 (E_RNA) where: Base-Base interactions energy: -989.405 where: short stacking energy: -410.097 Base-Backbone interact. energy: -1.784 local terms energy: -421.184766 where: bonds (distance) C4'-P energy: -65.242 bonds (distance) P-C4' energy: -81.182 flat angles C4'-P-C4' energy: -94.257 flat angles P-C4'-P energy: -59.733 tors. eta vs tors. theta energy: -120.770 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1524.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.593592 (E_RNA) where: Base-Base interactions energy: -910.898 where: short stacking energy: -403.030 Base-Backbone interact. energy: -1.696 local terms energy: -427.999633 where: bonds (distance) C4'-P energy: -72.808 bonds (distance) P-C4' energy: -77.469 flat angles C4'-P-C4' energy: -97.780 flat angles P-C4'-P energy: -68.008 tors. eta vs tors. theta energy: -111.936 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1513.240579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.240579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.440579 (E_RNA) where: Base-Base interactions energy: -956.671 where: short stacking energy: -394.440 Base-Backbone interact. energy: -0.460 local terms energy: -410.310020 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -82.741 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -119.968 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1474.913392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.913392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.913392 (E_RNA) where: Base-Base interactions energy: -856.234 where: short stacking energy: -348.376 Base-Backbone interact. energy: 1.777 local terms energy: -386.456394 where: bonds (distance) C4'-P energy: -70.160 bonds (distance) P-C4' energy: -78.280 flat angles C4'-P-C4' energy: -86.390 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -108.166 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1373.930082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.930082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.530082 (E_RNA) where: Base-Base interactions energy: -819.246 where: short stacking energy: -374.942 Base-Backbone interact. energy: -0.562 local terms energy: -377.721712 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -82.636 flat angles C4'-P-C4' energy: -84.016 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -103.229 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1268.522795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.522795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.922795 (E_RNA) where: Base-Base interactions energy: -784.385 where: short stacking energy: -321.577 Base-Backbone interact. energy: -0.506 local terms energy: -363.031879 where: bonds (distance) C4'-P energy: -62.351 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -54.597 tors. eta vs tors. theta energy: -94.962 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1148.100694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.100694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.300694 (E_RNA) where: Base-Base interactions energy: -732.000 where: short stacking energy: -306.971 Base-Backbone interact. energy: -0.564 local terms energy: -332.737167 where: bonds (distance) C4'-P energy: -74.639 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1096.398761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.398761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.998761 (E_RNA) where: Base-Base interactions energy: -641.201 where: short stacking energy: -300.253 Base-Backbone interact. energy: -1.003 local terms energy: -331.794843 where: bonds (distance) C4'-P energy: -62.588 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -87.058 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -911.890266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.890266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.290266 (E_RNA) where: Base-Base interactions energy: -513.344 where: short stacking energy: -220.411 Base-Backbone interact. energy: -0.363 local terms energy: -268.582595 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -78.531 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -988.689654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.689654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.889654 (E_RNA) where: Base-Base interactions energy: -591.030 where: short stacking energy: -270.258 Base-Backbone interact. energy: 0.950 local terms energy: -279.809634 where: bonds (distance) C4'-P energy: -62.075 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15743908 moves confirmed later: 17894578 all moves confirmed: 33638486 percent of confirmed moves: 21.024054 current total energy: -1513.213488 recalc. total energy: -1513.213488 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15295234 moves confirmed later: 17233752 all moves confirmed: 32528986 percent of confirmed moves: 20.330616 current total energy: -1434.836904 recalc. total energy: -1434.836904 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 18386676 moves confirmed later: 21311074 all moves confirmed: 39697750 percent of confirmed moves: 24.811094 current total energy: -1424.508044 recalc. total energy: -1424.508044 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14766622 moves confirmed later: 16667317 all moves confirmed: 31433939 percent of confirmed moves: 19.646212 current total energy: -1405.681027 recalc. total energy: -1405.681027 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15572861 moves confirmed later: 17515329 all moves confirmed: 33088190 percent of confirmed moves: 20.680119 current total energy: -1329.343783 recalc. total energy: -1329.343783 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16914568 moves confirmed later: 19382324 all moves confirmed: 36296892 percent of confirmed moves: 22.685558 current total energy: -1167.276662 recalc. total energy: -1167.276662 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18734877 moves confirmed later: 21797542 all moves confirmed: 40532419 percent of confirmed moves: 25.332762 current total energy: -979.915585 recalc. total energy: -979.915585 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13672307 moves confirmed later: 15055555 all moves confirmed: 28727862 percent of confirmed moves: 17.954914 current total energy: -945.798941 recalc. total energy: -945.798941 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 19975973 moves confirmed later: 23269795 all moves confirmed: 43245768 percent of confirmed moves: 27.028605 current total energy: -827.293056 recalc. total energy: -827.293056 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16690172 moves confirmed later: 19025430 all moves confirmed: 35715602 percent of confirmed moves: 22.322251 current total energy: -812.427286 recalc. total energy: -812.427286 out arg RESULTS//1/RNA_2_trRosettaRNA_r-2bf36093_01 Time of doing 1600000 iterations: 4168.234 seconds