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/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000500016-d9ddc235/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 118 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 118 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: 595 n_atoms_counter: 595 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((.((((.................)))))))))...(((((((...(((((..((((........))))..)))))....)))))))(((((.((((...))))))))).._ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 63, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 62, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 61, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 60, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 57, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 53, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 49, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 48, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 47, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 46, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 45, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 103, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 97, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 96, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 95, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 94, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 115 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 118.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_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: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -573.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603280 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.172 local terms energy: -449.895910 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -103.305 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 209.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1109.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.501404 (E_RNA) where: Base-Base interactions energy: -724.528 where: short stacking energy: -352.407 Base-Backbone interact. energy: -0.578 local terms energy: -394.395639 where: bonds (distance) C4'-P energy: -73.936 bonds (distance) P-C4' energy: -79.875 flat angles C4'-P-C4' energy: -79.154 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -103.999 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1084.214821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.214821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.493560 (E_RNA) where: Base-Base interactions energy: -715.926 where: short stacking energy: -320.070 Base-Backbone interact. energy: 2.392 local terms energy: -373.958854 where: bonds (distance) C4'-P energy: -78.249 bonds (distance) P-C4' energy: -78.650 flat angles C4'-P-C4' energy: -74.488 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -90.926 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1017.853938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.853938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.687824 (E_RNA) where: Base-Base interactions energy: -667.076 where: short stacking energy: -285.042 Base-Backbone interact. energy: -0.516 local terms energy: -357.096058 where: bonds (distance) C4'-P energy: -75.569 bonds (distance) P-C4' energy: -79.498 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -56.580 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 6.834 (S_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: -994.095615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.095615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.261325 (E_RNA) where: Base-Base interactions energy: -655.160 where: short stacking energy: -286.224 Base-Backbone interact. energy: -1.208 local terms energy: -344.892710 where: bonds (distance) C4'-P energy: -72.677 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -76.147 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1005.305639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.305639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.209764 (E_RNA) where: Base-Base interactions energy: -687.832 where: short stacking energy: -295.204 Base-Backbone interact. energy: -0.906 local terms energy: -322.471855 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -50.850 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -918.832789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.832789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.911124 (E_RNA) where: Base-Base interactions energy: -610.153 where: short stacking energy: -248.884 Base-Backbone interact. energy: 0.075 local terms energy: -316.833118 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -943.260857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.260857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.671274 (E_RNA) where: Base-Base interactions energy: -645.761 where: short stacking energy: -252.986 Base-Backbone interact. energy: 1.647 local terms energy: -307.557013 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -73.272 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -78.816 Dist. restrs. and SS energy: 8.410 (S_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: -843.937851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.937851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.466572 (E_RNA) where: Base-Base interactions energy: -563.102 where: short stacking energy: -248.503 Base-Backbone interact. energy: -0.695 local terms energy: -293.668896 where: bonds (distance) C4'-P energy: -66.005 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -826.361147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.361147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.951656 (E_RNA) where: Base-Base interactions energy: -559.052 where: short stacking energy: -218.611 Base-Backbone interact. energy: 0.692 local terms energy: -272.591004 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -837.681127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.681127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.013780 (E_RNA) where: Base-Base interactions energy: -572.860 where: short stacking energy: -217.690 Base-Backbone interact. energy: -2.072 local terms energy: -277.081673 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 14.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1125.887385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.887385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.160763 (E_RNA) where: Base-Base interactions energy: -751.638 where: short stacking energy: -369.070 Base-Backbone interact. energy: -0.340 local terms energy: -382.182739 where: bonds (distance) C4'-P energy: -69.403 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -77.435 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -108.859 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1125.528552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.528552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.972199 (E_RNA) where: Base-Base interactions energy: -768.909 where: short stacking energy: -348.930 Base-Backbone interact. energy: -0.987 local terms energy: -357.075554 where: bonds (distance) C4'-P energy: -70.568 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -97.210 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1046.388309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.388309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.125847 (E_RNA) where: Base-Base interactions energy: -689.943 where: short stacking energy: -312.861 Base-Backbone interact. energy: 2.692 local terms energy: -368.874791 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -75.884 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -88.576 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1086.967640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.967640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.819218 (E_RNA) where: Base-Base interactions energy: -741.241 where: short stacking energy: -320.842 Base-Backbone interact. energy: -0.446 local terms energy: -353.131952 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -73.412 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -86.436 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1018.112961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.112961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.703947 (E_RNA) where: Base-Base interactions energy: -680.388 where: short stacking energy: -319.407 Base-Backbone interact. energy: 0.163 local terms energy: -341.478811 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -76.528 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -991.151336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.151336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.687684 (E_RNA) where: Base-Base interactions energy: -668.691 where: short stacking energy: -291.943 Base-Backbone interact. energy: 0.082 local terms energy: -327.078734 where: bonds (distance) C4'-P energy: -67.485 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -77.205 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1000.917442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.917442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.494306 (E_RNA) where: Base-Base interactions energy: -696.680 where: short stacking energy: -303.034 Base-Backbone interact. energy: 0.606 local terms energy: -315.419359 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -68.730 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -906.414208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.414208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.978390 (E_RNA) where: Base-Base interactions energy: -626.768 where: short stacking energy: -262.370 Base-Backbone interact. energy: -1.143 local terms energy: -285.067122 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -855.094002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.094002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.547379 (E_RNA) where: Base-Base interactions energy: -589.140 where: short stacking energy: -245.821 Base-Backbone interact. energy: -1.032 local terms energy: -272.374693 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 7.453 (S_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: -872.627178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.627178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.104556 (E_RNA) where: Base-Base interactions energy: -574.449 where: short stacking energy: -258.690 Base-Backbone interact. energy: -0.366 local terms energy: -305.289194 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1163.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.570580 (E_RNA) where: Base-Base interactions energy: -780.862 where: short stacking energy: -361.557 Base-Backbone interact. energy: -2.783 local terms energy: -381.924946 where: bonds (distance) C4'-P energy: -80.204 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -105.139 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1099.637216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.637216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.076609 (E_RNA) where: Base-Base interactions energy: -713.455 where: short stacking energy: -342.331 Base-Backbone interact. energy: 0.633 local terms energy: -394.254077 where: bonds (distance) C4'-P energy: -76.456 bonds (distance) P-C4' energy: -84.371 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -105.421 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1136.432631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.432631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.767523 (E_RNA) where: Base-Base interactions energy: -771.809 where: short stacking energy: -321.593 Base-Backbone interact. energy: 0.174 local terms energy: -369.131730 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -78.935 flat angles P-C4'-P energy: -58.530 tors. eta vs tors. theta energy: -93.087 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1047.165937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.165937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.428326 (E_RNA) where: Base-Base interactions energy: -692.260 where: short stacking energy: -305.529 Base-Backbone interact. energy: 1.042 local terms energy: -365.209815 where: bonds (distance) C4'-P energy: -74.526 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -80.928 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -94.349 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1039.493978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.493978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.720509 (E_RNA) where: Base-Base interactions energy: -714.458 where: short stacking energy: -306.392 Base-Backbone interact. energy: -0.462 local terms energy: -335.800209 where: bonds (distance) C4'-P energy: -59.946 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -79.675 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -85.105 Dist. restrs. and SS energy: 11.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -984.114224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.114224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.695685 (E_RNA) where: Base-Base interactions energy: -657.161 where: short stacking energy: -298.808 Base-Backbone interact. energy: 0.073 local terms energy: -333.607693 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -90.663 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -986.367501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.367501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.022676 (E_RNA) where: Base-Base interactions energy: -672.951 where: short stacking energy: -276.762 Base-Backbone interact. energy: -1.573 local terms energy: -321.498472 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -904.652619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.652619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.831955 (E_RNA) where: Base-Base interactions energy: -620.530 where: short stacking energy: -253.718 Base-Backbone interact. energy: -0.666 local terms energy: -293.636040 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -874.504451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.504451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.071244 (E_RNA) where: Base-Base interactions energy: -587.739 where: short stacking energy: -253.622 Base-Backbone interact. energy: 0.896 local terms energy: -297.228207 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -68.327 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -73.699 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -831.845114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.845114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.353937 (E_RNA) where: Base-Base interactions energy: -566.240 where: short stacking energy: -234.017 Base-Backbone interact. energy: -1.403 local terms energy: -272.710879 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -62.961 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1182.853171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.853171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.599730 (E_RNA) where: Base-Base interactions energy: -783.959 where: short stacking energy: -360.427 Base-Backbone interact. energy: 0.039 local terms energy: -399.680292 where: bonds (distance) C4'-P energy: -75.451 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -79.909 flat angles P-C4'-P energy: -66.392 tors. eta vs tors. theta energy: -107.632 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1179.596597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.596597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.090688 (E_RNA) where: Base-Base interactions energy: -809.517 where: short stacking energy: -364.343 Base-Backbone interact. energy: -0.280 local terms energy: -373.294427 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -82.806 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -97.847 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1116.446824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.446824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.343521 (E_RNA) where: Base-Base interactions energy: -751.696 where: short stacking energy: -350.446 Base-Backbone interact. energy: -0.821 local terms energy: -370.826465 where: bonds (distance) C4'-P energy: -66.968 bonds (distance) P-C4' energy: -72.087 flat angles C4'-P-C4' energy: -84.965 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -100.617 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1058.482644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.482644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.704535 (E_RNA) where: Base-Base interactions energy: -708.606 where: short stacking energy: -325.639 Base-Backbone interact. energy: -1.478 local terms energy: -350.620535 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -67.898 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -55.508 tors. eta vs tors. theta energy: -92.530 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1033.536703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.536703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.872195 (E_RNA) where: Base-Base interactions energy: -703.858 where: short stacking energy: -318.624 Base-Backbone interact. energy: -0.629 local terms energy: -338.385501 where: bonds (distance) C4'-P energy: -69.901 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -69.029 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -90.635 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1043.456428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.456428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.322114 (E_RNA) where: Base-Base interactions energy: -707.185 where: short stacking energy: -288.260 Base-Backbone interact. energy: -0.595 local terms energy: -342.542648 where: bonds (distance) C4'-P energy: -69.899 bonds (distance) P-C4' energy: -63.267 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -90.071 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -971.047618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.047618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.145131 (E_RNA) where: Base-Base interactions energy: -643.746 where: short stacking energy: -268.627 Base-Backbone interact. energy: -1.142 local terms energy: -330.257223 where: bonds (distance) C4'-P energy: -71.625 bonds (distance) P-C4' energy: -69.502 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -69.901 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -912.090456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.090456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.913645 (E_RNA) where: Base-Base interactions energy: -614.700 where: short stacking energy: -282.344 Base-Backbone interact. energy: -0.983 local terms energy: -305.231133 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -79.286 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -887.577662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.577662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.926914 (E_RNA) where: Base-Base interactions energy: -606.933 where: short stacking energy: -252.417 Base-Backbone interact. energy: 1.256 local terms energy: -287.249749 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -73.921 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -71.510 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -841.383416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.383416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.172906 (E_RNA) where: Base-Base interactions energy: -567.931 where: short stacking energy: -222.632 Base-Backbone interact. energy: -0.773 local terms energy: -278.468909 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1205.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.210936 (E_RNA) where: Base-Base interactions energy: -801.913 where: short stacking energy: -355.022 Base-Backbone interact. energy: -1.497 local terms energy: -405.800534 where: bonds (distance) C4'-P energy: -83.268 bonds (distance) P-C4' energy: -71.139 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -68.136 tors. eta vs tors. theta energy: -97.962 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1163.752275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.752275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.648093 (E_RNA) where: Base-Base interactions energy: -778.328 where: short stacking energy: -358.137 Base-Backbone interact. energy: 2.272 local terms energy: -392.592142 where: bonds (distance) C4'-P energy: -75.929 bonds (distance) P-C4' energy: -76.617 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -98.789 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1106.179846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.179846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.886569 (E_RNA) where: Base-Base interactions energy: -739.793 where: short stacking energy: -322.067 Base-Backbone interact. energy: -0.809 local terms energy: -367.285065 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -75.448 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -55.155 tors. eta vs tors. theta energy: -95.113 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1095.791759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.791759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.096809 (E_RNA) where: Base-Base interactions energy: -746.949 where: short stacking energy: -317.581 Base-Backbone interact. energy: -0.451 local terms energy: -352.697318 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -79.555 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1104.972570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.972570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.138984 (E_RNA) where: Base-Base interactions energy: -741.762 where: short stacking energy: -327.521 Base-Backbone interact. energy: -0.839 local terms energy: -372.538373 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -82.760 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -105.055 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -982.714755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.714755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.711318 (E_RNA) where: Base-Base interactions energy: -658.650 where: short stacking energy: -302.570 Base-Backbone interact. energy: -0.401 local terms energy: -331.659950 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -85.337 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -925.330729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.330729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.674502 (E_RNA) where: Base-Base interactions energy: -600.595 where: short stacking energy: -264.173 Base-Backbone interact. energy: 1.016 local terms energy: -334.095389 where: bonds (distance) C4'-P energy: -75.559 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -81.625 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -894.176826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.176826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.953056 (E_RNA) where: Base-Base interactions energy: -624.687 where: short stacking energy: -264.526 Base-Backbone interact. energy: 3.779 local terms energy: -281.045168 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -892.763691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.763691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.833688 (E_RNA) where: Base-Base interactions energy: -596.846 where: short stacking energy: -274.907 Base-Backbone interact. energy: -1.577 local terms energy: -301.411357 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -76.045 Dist. restrs. and SS energy: 7.070 (S_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: -848.568733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.568733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.049316 (E_RNA) where: Base-Base interactions energy: -601.706 where: short stacking energy: -234.122 Base-Backbone interact. energy: 4.733 local terms energy: -259.076661 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1220.939963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.939963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.659035 (E_RNA) where: Base-Base interactions energy: -825.901 where: short stacking energy: -363.573 Base-Backbone interact. energy: -1.166 local terms energy: -398.592407 where: bonds (distance) C4'-P energy: -73.480 bonds (distance) P-C4' energy: -80.908 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -101.632 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1181.717349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.717349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.706132 (E_RNA) where: Base-Base interactions energy: -802.163 where: short stacking energy: -355.770 Base-Backbone interact. energy: 0.038 local terms energy: -382.581140 where: bonds (distance) C4'-P energy: -75.541 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -85.468 flat angles P-C4'-P energy: -61.011 tors. eta vs tors. theta energy: -95.981 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1127.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.788823 (E_RNA) where: Base-Base interactions energy: -752.205 where: short stacking energy: -327.430 Base-Backbone interact. energy: -0.228 local terms energy: -380.355483 where: bonds (distance) C4'-P energy: -82.372 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -99.732 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1165.935652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.935652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.074764 (E_RNA) where: Base-Base interactions energy: -800.974 where: short stacking energy: -349.454 Base-Backbone interact. energy: -1.084 local terms energy: -376.016763 where: bonds (distance) C4'-P energy: -65.383 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -86.015 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -110.383 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1064.066668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.066668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.173226 (E_RNA) where: Base-Base interactions energy: -715.552 where: short stacking energy: -321.106 Base-Backbone interact. energy: -0.722 local terms energy: -351.899277 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -66.195 flat angles C4'-P-C4' energy: -82.624 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -95.543 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1005.859766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.859766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.252333 (E_RNA) where: Base-Base interactions energy: -669.909 where: short stacking energy: -274.362 Base-Backbone interact. energy: -2.735 local terms energy: -343.609297 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -73.484 flat angles C4'-P-C4' energy: -73.985 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -83.871 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -951.217156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.302919 (E_RNA) where: Base-Base interactions energy: -661.865 where: short stacking energy: -269.789 Base-Backbone interact. energy: 1.271 local terms energy: -297.708866 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -955.444366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.053288 (E_RNA) where: Base-Base interactions energy: -647.303 where: short stacking energy: -274.657 Base-Backbone interact. energy: -0.512 local terms energy: -315.238073 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 7.609 (S_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: 7 Temperature: 1.300000 Total energy: -886.698581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.698581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.038927 (E_RNA) where: Base-Base interactions energy: -593.142 where: short stacking energy: -238.957 Base-Backbone interact. energy: 2.237 local terms energy: -301.133922 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -874.842921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.842921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.082103 (E_RNA) where: Base-Base interactions energy: -594.133 where: short stacking energy: -254.197 Base-Backbone interact. energy: -1.357 local terms energy: -290.592166 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1228.616420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.616420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.291174 (E_RNA) where: Base-Base interactions energy: -848.660 where: short stacking energy: -374.871 Base-Backbone interact. energy: -0.298 local terms energy: -382.333787 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -82.567 flat angles P-C4'-P energy: -58.049 tors. eta vs tors. theta energy: -106.215 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1169.452240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.452240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.549210 (E_RNA) where: Base-Base interactions energy: -759.443 where: short stacking energy: -345.050 Base-Backbone interact. energy: -2.264 local terms energy: -409.842318 where: bonds (distance) C4'-P energy: -76.917 bonds (distance) P-C4' energy: -77.405 flat angles C4'-P-C4' energy: -89.662 flat angles P-C4'-P energy: -56.236 tors. eta vs tors. theta energy: -109.622 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1164.787987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.787987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.731746 (E_RNA) where: Base-Base interactions energy: -792.407 where: short stacking energy: -363.947 Base-Backbone interact. energy: -0.876 local terms energy: -381.449336 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -116.937 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1084.729127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.729127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.249170 (E_RNA) where: Base-Base interactions energy: -729.844 where: short stacking energy: -329.058 Base-Backbone interact. energy: 0.223 local terms energy: -362.627724 where: bonds (distance) C4'-P energy: -65.359 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -105.286 Dist. restrs. and SS energy: 7.520 (S_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: 8 Temperature: 1.100000 Total energy: -1055.178892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.178892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.412721 (E_RNA) where: Base-Base interactions energy: -724.400 where: short stacking energy: -321.732 Base-Backbone interact. energy: -0.728 local terms energy: -332.284871 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -82.125 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -987.483992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.483992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.144772 (E_RNA) where: Base-Base interactions energy: -663.023 where: short stacking energy: -281.690 Base-Backbone interact. energy: -0.135 local terms energy: -334.986768 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -65.294 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -55.987 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: 10.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -967.421516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.421516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.789902 (E_RNA) where: Base-Base interactions energy: -647.515 where: short stacking energy: -281.524 Base-Backbone interact. energy: -0.187 local terms energy: -327.087485 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -70.546 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -942.528263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.528263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.439086 (E_RNA) where: Base-Base interactions energy: -632.544 where: short stacking energy: -274.022 Base-Backbone interact. energy: -1.659 local terms energy: -311.236050 where: bonds (distance) C4'-P energy: -65.693 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -73.370 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -885.484665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.484665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.596236 (E_RNA) where: Base-Base interactions energy: -583.697 where: short stacking energy: -236.579 Base-Backbone interact. energy: -0.971 local terms energy: -302.927395 where: bonds (distance) C4'-P energy: -66.489 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -44.976 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -915.122986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.859027 (E_RNA) where: Base-Base interactions energy: -605.363 where: short stacking energy: -254.671 Base-Backbone interact. energy: 1.338 local terms energy: -316.834057 where: bonds (distance) C4'-P energy: -67.534 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -77.118 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1225.065762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.065762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.508897 (E_RNA) where: Base-Base interactions energy: -850.208 where: short stacking energy: -359.301 Base-Backbone interact. energy: -0.713 local terms energy: -378.588488 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -85.634 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -92.055 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1249.775239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.775239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.290204 (E_RNA) where: Base-Base interactions energy: -850.274 where: short stacking energy: -391.371 Base-Backbone interact. energy: -1.821 local terms energy: -406.194997 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -90.109 flat angles P-C4'-P energy: -54.674 tors. eta vs tors. theta energy: -125.461 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1118.756822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.756822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.436109 (E_RNA) where: Base-Base interactions energy: -745.340 where: short stacking energy: -338.759 Base-Backbone interact. energy: -0.163 local terms energy: -373.933836 where: bonds (distance) C4'-P energy: -69.451 bonds (distance) P-C4' energy: -70.259 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -105.237 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1085.869214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.869214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.566271 (E_RNA) where: Base-Base interactions energy: -729.061 where: short stacking energy: -323.988 Base-Backbone interact. energy: -0.778 local terms energy: -360.726962 where: bonds (distance) C4'-P energy: -65.128 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -85.470 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -94.748 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1067.899404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.899404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.499433 (E_RNA) where: Base-Base interactions energy: -730.140 where: short stacking energy: -324.266 Base-Backbone interact. energy: -1.658 local terms energy: -338.701751 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 2.600 (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: 9 Temperature: 1.150000 Total energy: -1044.233348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.233348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.022692 (E_RNA) where: Base-Base interactions energy: -701.983 where: short stacking energy: -308.692 Base-Backbone interact. energy: 0.264 local terms energy: -350.303371 where: bonds (distance) C4'-P energy: -70.129 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -106.081 Dist. restrs. and SS energy: 7.789 (S_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: 9 Temperature: 1.200000 Total energy: -988.192568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.192568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.742635 (E_RNA) where: Base-Base interactions energy: -669.953 where: short stacking energy: -280.495 Base-Backbone interact. energy: -2.080 local terms energy: -323.708816 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -65.806 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -87.552 Dist. restrs. and SS energy: 7.550 (S_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: 9 Temperature: 1.250000 Total energy: -923.683529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.683529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.359741 (E_RNA) where: Base-Base interactions energy: -610.588 where: short stacking energy: -278.461 Base-Backbone interact. energy: -0.781 local terms energy: -318.990958 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -84.727 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -925.894623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.894623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.218186 (E_RNA) where: Base-Base interactions energy: -638.669 where: short stacking energy: -260.812 Base-Backbone interact. energy: -1.672 local terms energy: -289.877396 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 4.324 (S_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: -888.001595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.001595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.115325 (E_RNA) where: Base-Base interactions energy: -611.735 where: short stacking energy: -259.395 Base-Backbone interact. energy: 1.346 local terms energy: -282.726557 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1255.745034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.745034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.922433 (E_RNA) where: Base-Base interactions energy: -854.068 where: short stacking energy: -378.862 Base-Backbone interact. energy: -0.853 local terms energy: -409.001423 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -78.294 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -122.863 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1201.169729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.169729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.273510 (E_RNA) where: Base-Base interactions energy: -839.854 where: short stacking energy: -350.504 Base-Backbone interact. energy: 0.299 local terms energy: -366.718938 where: bonds (distance) C4'-P energy: -67.763 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -82.170 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -100.224 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1155.273242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.273242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.575798 (E_RNA) where: Base-Base interactions energy: -778.500 where: short stacking energy: -348.123 Base-Backbone interact. energy: -1.556 local terms energy: -381.520150 where: bonds (distance) C4'-P energy: -70.405 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -115.507 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1106.065079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.065079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.919721 (E_RNA) where: Base-Base interactions energy: -724.644 where: short stacking energy: -312.078 Base-Backbone interact. energy: -1.399 local terms energy: -381.876312 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -81.877 flat angles C4'-P-C4' energy: -83.264 flat angles P-C4'-P energy: -49.716 tors. eta vs tors. theta energy: -98.758 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1066.207540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.207540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.207579 (E_RNA) where: Base-Base interactions energy: -709.448 where: short stacking energy: -310.782 Base-Backbone interact. energy: -2.495 local terms energy: -357.264478 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -83.450 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -91.611 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1024.443895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.443895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.241591 (E_RNA) where: Base-Base interactions energy: -696.867 where: short stacking energy: -285.157 Base-Backbone interact. energy: -2.120 local terms energy: -328.255219 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -92.467 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1001.972880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.972880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.918245 (E_RNA) where: Base-Base interactions energy: -655.226 where: short stacking energy: -276.322 Base-Backbone interact. energy: -1.268 local terms energy: -352.424163 where: bonds (distance) C4'-P energy: -77.593 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -80.407 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -92.956 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -960.547587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.756453 (E_RNA) where: Base-Base interactions energy: -652.544 where: short stacking energy: -271.619 Base-Backbone interact. energy: -1.237 local terms energy: -313.975805 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -66.379 flat angles C4'-P-C4' energy: -69.770 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -932.189158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.189158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.391669 (E_RNA) where: Base-Base interactions energy: -636.571 where: short stacking energy: -266.251 Base-Backbone interact. energy: 0.113 local terms energy: -299.933090 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -840.364482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.364482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.915949 (E_RNA) where: Base-Base interactions energy: -557.871 where: short stacking energy: -244.598 Base-Backbone interact. energy: -1.509 local terms energy: -291.536823 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 10.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1278.364966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.364966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.801668 (E_RNA) where: Base-Base interactions energy: -877.210 where: short stacking energy: -393.694 Base-Backbone interact. energy: 0.272 local terms energy: -410.863733 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -84.437 flat angles C4'-P-C4' energy: -81.370 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -127.362 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1195.886404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.886404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.421275 (E_RNA) where: Base-Base interactions energy: -822.361 where: short stacking energy: -359.453 Base-Backbone interact. energy: -1.589 local terms energy: -375.471057 where: bonds (distance) C4'-P energy: -69.058 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -87.944 flat angles P-C4'-P energy: -55.901 tors. eta vs tors. theta energy: -95.712 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1147.872032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.872032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.826293 (E_RNA) where: Base-Base interactions energy: -767.650 where: short stacking energy: -360.553 Base-Backbone interact. energy: 0.572 local terms energy: -385.747794 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -112.666 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1106.008579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.008579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.060203 (E_RNA) where: Base-Base interactions energy: -743.845 where: short stacking energy: -335.087 Base-Backbone interact. energy: -0.795 local terms energy: -362.420575 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -104.847 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1058.656081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.656081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.684124 (E_RNA) where: Base-Base interactions energy: -703.852 where: short stacking energy: -308.211 Base-Backbone interact. energy: -0.459 local terms energy: -355.373161 where: bonds (distance) C4'-P energy: -65.545 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -70.321 flat angles P-C4'-P energy: -59.177 tors. eta vs tors. theta energy: -94.835 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1056.407708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.407708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.671755 (E_RNA) where: Base-Base interactions energy: -727.261 where: short stacking energy: -305.729 Base-Backbone interact. energy: -0.473 local terms energy: -331.936942 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -53.071 tors. eta vs tors. theta energy: -87.945 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -981.917842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.917842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.498921 (E_RNA) where: Base-Base interactions energy: -673.449 where: short stacking energy: -297.692 Base-Backbone interact. energy: 4.476 local terms energy: -317.525102 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -83.893 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -955.888813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.888813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.462100 (E_RNA) where: Base-Base interactions energy: -627.861 where: short stacking energy: -271.451 Base-Backbone interact. energy: -1.299 local terms energy: -338.301992 where: bonds (distance) C4'-P energy: -67.073 bonds (distance) P-C4' energy: -68.106 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -86.243 Dist. restrs. and SS energy: 11.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -945.258843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.258843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.963670 (E_RNA) where: Base-Base interactions energy: -637.398 where: short stacking energy: -276.229 Base-Backbone interact. energy: -1.601 local terms energy: -308.965348 where: bonds (distance) C4'-P energy: -62.669 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -871.175952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.175952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.043416 (E_RNA) where: Base-Base interactions energy: -581.031 where: short stacking energy: -256.747 Base-Backbone interact. energy: -1.521 local terms energy: -294.491590 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -69.180 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1235.476747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.476747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.037178 (E_RNA) where: Base-Base interactions energy: -847.718 where: short stacking energy: -382.510 Base-Backbone interact. energy: 0.156 local terms energy: -393.475165 where: bonds (distance) C4'-P energy: -80.620 bonds (distance) P-C4' energy: -70.531 flat angles C4'-P-C4' energy: -88.278 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -109.896 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1247.619417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.619417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.284464 (E_RNA) where: Base-Base interactions energy: -855.852 where: short stacking energy: -380.382 Base-Backbone interact. energy: -0.754 local terms energy: -401.678316 where: bonds (distance) C4'-P energy: -76.148 bonds (distance) P-C4' energy: -73.641 flat angles C4'-P-C4' energy: -85.630 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -112.966 Dist. restrs. and SS energy: 10.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1176.854212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.854212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.232284 (E_RNA) where: Base-Base interactions energy: -782.565 where: short stacking energy: -367.636 Base-Backbone interact. energy: -0.407 local terms energy: -394.260633 where: bonds (distance) C4'-P energy: -73.483 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -76.396 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -118.639 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1137.412771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.412771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.142697 (E_RNA) where: Base-Base interactions energy: -765.684 where: short stacking energy: -352.880 Base-Backbone interact. energy: -1.328 local terms energy: -373.130360 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -72.602 flat angles C4'-P-C4' energy: -85.853 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -113.190 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1056.763752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.763752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.433589 (E_RNA) where: Base-Base interactions energy: -745.603 where: short stacking energy: -300.785 Base-Backbone interact. energy: 1.532 local terms energy: -315.363024 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -85.409 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1049.129716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.129716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.456317 (E_RNA) where: Base-Base interactions energy: -692.757 where: short stacking energy: -305.277 Base-Backbone interact. energy: 0.724 local terms energy: -359.422724 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -74.667 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -985.879974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.879974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.179738 (E_RNA) where: Base-Base interactions energy: -654.778 where: short stacking energy: -291.163 Base-Backbone interact. energy: 3.490 local terms energy: -337.891680 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -85.158 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -973.333338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.333338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.259941 (E_RNA) where: Base-Base interactions energy: -638.027 where: short stacking energy: -269.254 Base-Backbone interact. energy: -1.756 local terms energy: -338.477047 where: bonds (distance) C4'-P energy: -73.590 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -83.583 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -916.643034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.643034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.193220 (E_RNA) where: Base-Base interactions energy: -624.017 where: short stacking energy: -271.803 Base-Backbone interact. energy: -1.322 local terms energy: -293.854604 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -870.742501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.742501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.007591 (E_RNA) where: Base-Base interactions energy: -573.440 where: short stacking energy: -238.196 Base-Backbone interact. energy: -1.626 local terms energy: -302.941980 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1233.720533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.720533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.852710 (E_RNA) where: Base-Base interactions energy: -856.779 where: short stacking energy: -374.071 Base-Backbone interact. energy: -0.889 local terms energy: -380.184430 where: bonds (distance) C4'-P energy: -66.132 bonds (distance) P-C4' energy: -74.690 flat angles C4'-P-C4' energy: -86.867 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -103.200 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1249.550422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.550422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.260806 (E_RNA) where: Base-Base interactions energy: -856.248 where: short stacking energy: -387.226 Base-Backbone interact. energy: -1.436 local terms energy: -401.577248 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -115.565 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1207.441160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.441160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.403655 (E_RNA) where: Base-Base interactions energy: -800.571 where: short stacking energy: -379.833 Base-Backbone interact. energy: 0.189 local terms energy: -409.021231 where: bonds (distance) C4'-P energy: -74.866 bonds (distance) P-C4' energy: -75.425 flat angles C4'-P-C4' energy: -80.126 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -126.776 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1080.509876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.509876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.542905 (E_RNA) where: Base-Base interactions energy: -715.725 where: short stacking energy: -299.569 Base-Backbone interact. energy: 1.286 local terms energy: -369.103338 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -73.158 flat angles C4'-P-C4' energy: -78.408 flat angles P-C4'-P energy: -57.202 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1113.835158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.835158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.037013 (E_RNA) where: Base-Base interactions energy: -769.509 where: short stacking energy: -322.824 Base-Backbone interact. energy: 2.430 local terms energy: -349.958072 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -76.777 flat angles C4'-P-C4' energy: -72.782 flat angles P-C4'-P energy: -47.396 tors. eta vs tors. theta energy: -91.914 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1031.158683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.158683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.146879 (E_RNA) where: Base-Base interactions energy: -676.847 where: short stacking energy: -296.646 Base-Backbone interact. energy: 1.359 local terms energy: -356.658998 where: bonds (distance) C4'-P energy: -74.773 bonds (distance) P-C4' energy: -60.867 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -55.548 tors. eta vs tors. theta energy: -95.731 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1025.599540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.599540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.951303 (E_RNA) where: Base-Base interactions energy: -680.954 where: short stacking energy: -306.512 Base-Backbone interact. energy: 0.310 local terms energy: -349.307030 where: bonds (distance) C4'-P energy: -74.506 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -48.449 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -978.503311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.503311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.967110 (E_RNA) where: Base-Base interactions energy: -688.903 where: short stacking energy: -254.137 Base-Backbone interact. energy: -0.777 local terms energy: -294.286938 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: 5.464 (S_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: -899.221426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.221426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.585985 (E_RNA) where: Base-Base interactions energy: -577.333 where: short stacking energy: -238.621 Base-Backbone interact. energy: 0.627 local terms energy: -328.879347 where: bonds (distance) C4'-P energy: -73.279 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -869.267178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.267178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.674707 (E_RNA) where: Base-Base interactions energy: -582.893 where: short stacking energy: -245.452 Base-Backbone interact. energy: 3.266 local terms energy: -294.048244 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -63.986 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1269.503028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.503028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.471207 (E_RNA) where: Base-Base interactions energy: -882.232 where: short stacking energy: -389.380 Base-Backbone interact. energy: -0.370 local terms energy: -398.869743 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -80.769 flat angles P-C4'-P energy: -59.649 tors. eta vs tors. theta energy: -116.992 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1185.612010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.612010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.556227 (E_RNA) where: Base-Base interactions energy: -793.421 where: short stacking energy: -344.242 Base-Backbone interact. energy: -1.522 local terms energy: -394.613609 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -81.845 flat angles C4'-P-C4' energy: -91.173 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -107.863 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1207.167236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.167236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.854306 (E_RNA) where: Base-Base interactions energy: -806.119 where: short stacking energy: -376.417 Base-Backbone interact. energy: 0.805 local terms energy: -402.539748 where: bonds (distance) C4'-P energy: -72.865 bonds (distance) P-C4' energy: -71.969 flat angles C4'-P-C4' energy: -88.432 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -121.926 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1092.466145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.466145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.469255 (E_RNA) where: Base-Base interactions energy: -723.629 where: short stacking energy: -327.438 Base-Backbone interact. energy: -1.102 local terms energy: -370.737617 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -82.321 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -105.443 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1111.841701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.841701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.561506 (E_RNA) where: Base-Base interactions energy: -738.878 where: short stacking energy: -306.933 Base-Backbone interact. energy: -1.385 local terms energy: -375.298804 where: bonds (distance) C4'-P energy: -75.345 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -97.829 Dist. restrs. and SS energy: 3.720 (S_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: 14 Temperature: 1.150000 Total energy: -1053.971255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.971255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.314372 (E_RNA) where: Base-Base interactions energy: -688.040 where: short stacking energy: -306.811 Base-Backbone interact. energy: -0.880 local terms energy: -368.394822 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -86.696 flat angles C4'-P-C4' energy: -77.338 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -92.127 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1002.589047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.589047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.008590 (E_RNA) where: Base-Base interactions energy: -699.545 where: short stacking energy: -278.850 Base-Backbone interact. energy: -1.222 local terms energy: -308.242235 where: bonds (distance) C4'-P energy: -65.429 bonds (distance) P-C4' energy: -66.937 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -951.214401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.214401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.445533 (E_RNA) where: Base-Base interactions energy: -632.959 where: short stacking energy: -275.182 Base-Backbone interact. energy: -1.606 local terms energy: -321.880383 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -85.270 Dist. restrs. and SS energy: 5.231 (S_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: -930.068615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.068615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.011154 (E_RNA) where: Base-Base interactions energy: -632.333 where: short stacking energy: -274.279 Base-Backbone interact. energy: -0.840 local terms energy: -299.838320 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -877.553962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.553962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.990999 (E_RNA) where: Base-Base interactions energy: -601.986 where: short stacking energy: -225.609 Base-Backbone interact. energy: -2.252 local terms energy: -275.752828 where: bonds (distance) C4'-P energy: -63.631 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1261.638669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.638669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.087760 (E_RNA) where: Base-Base interactions energy: -861.640 where: short stacking energy: -380.729 Base-Backbone interact. energy: -0.980 local terms energy: -409.467777 where: bonds (distance) C4'-P energy: -72.671 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -86.817 flat angles P-C4'-P energy: -60.490 tors. eta vs tors. theta energy: -118.022 Dist. restrs. and SS energy: 10.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1261.210535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.210535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.419925 (E_RNA) where: Base-Base interactions energy: -867.012 where: short stacking energy: -402.008 Base-Backbone interact. energy: -0.579 local terms energy: -394.828935 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -86.651 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -122.357 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1158.246836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.246836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.052631 (E_RNA) where: Base-Base interactions energy: -783.223 where: short stacking energy: -334.995 Base-Backbone interact. energy: -1.077 local terms energy: -377.752698 where: bonds (distance) C4'-P energy: -70.704 bonds (distance) P-C4' energy: -74.144 flat angles C4'-P-C4' energy: -80.394 flat angles P-C4'-P energy: -53.130 tors. eta vs tors. theta energy: -99.381 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1148.037074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.037074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.090391 (E_RNA) where: Base-Base interactions energy: -777.356 where: short stacking energy: -343.892 Base-Backbone interact. energy: -0.470 local terms energy: -373.264665 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -85.074 flat angles P-C4'-P energy: -57.448 tors. eta vs tors. theta energy: -105.400 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1069.509469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.509469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.944593 (E_RNA) where: Base-Base interactions energy: -719.769 where: short stacking energy: -313.400 Base-Backbone interact. energy: 0.483 local terms energy: -352.658572 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -71.132 flat angles C4'-P-C4' energy: -70.543 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -98.906 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1045.962041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.962041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.915877 (E_RNA) where: Base-Base interactions energy: -697.162 where: short stacking energy: -292.609 Base-Backbone interact. energy: 0.838 local terms energy: -354.591320 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -81.816 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -87.727 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1017.111587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.111587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.013284 (E_RNA) where: Base-Base interactions energy: -701.833 where: short stacking energy: -290.182 Base-Backbone interact. energy: -1.446 local terms energy: -320.734473 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -69.080 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -78.783 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -985.399977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.399977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.637815 (E_RNA) where: Base-Base interactions energy: -689.351 where: short stacking energy: -285.679 Base-Backbone interact. energy: 0.981 local terms energy: -305.267269 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -85.330 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -873.045451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.045451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.171976 (E_RNA) where: Base-Base interactions energy: -597.299 where: short stacking energy: -241.388 Base-Backbone interact. energy: -0.820 local terms energy: -284.053014 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 9.127 (S_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: 15 Temperature: 1.350000 Total energy: -882.748075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.748075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.638020 (E_RNA) where: Base-Base interactions energy: -605.339 where: short stacking energy: -260.151 Base-Backbone interact. energy: -0.493 local terms energy: -279.805869 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1287.919593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.919593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.761712 (E_RNA) where: Base-Base interactions energy: -859.587 where: short stacking energy: -395.480 Base-Backbone interact. energy: 0.441 local terms energy: -429.616342 where: bonds (distance) C4'-P energy: -79.625 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -87.342 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -128.779 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1250.253744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.253744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.078575 (E_RNA) where: Base-Base interactions energy: -864.757 where: short stacking energy: -371.916 Base-Backbone interact. energy: -0.636 local terms energy: -398.685528 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -73.392 flat angles C4'-P-C4' energy: -95.337 flat angles P-C4'-P energy: -55.726 tors. eta vs tors. theta energy: -117.287 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1191.615316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.615316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.520267 (E_RNA) where: Base-Base interactions energy: -807.706 where: short stacking energy: -346.559 Base-Backbone interact. energy: -1.634 local terms energy: -386.180118 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -79.319 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -107.529 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1116.655203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.655203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.342713 (E_RNA) where: Base-Base interactions energy: -783.511 where: short stacking energy: -311.375 Base-Backbone interact. energy: -0.916 local terms energy: -335.915366 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -73.196 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1073.827453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.827453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.401353 (E_RNA) where: Base-Base interactions energy: -714.450 where: short stacking energy: -316.165 Base-Backbone interact. energy: -1.611 local terms energy: -359.340679 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -66.379 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -93.520 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1050.144387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.144387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.202724 (E_RNA) where: Base-Base interactions energy: -722.469 where: short stacking energy: -310.709 Base-Backbone interact. energy: -0.123 local terms energy: -328.610077 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -81.105 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1029.276380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.276380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.944971 (E_RNA) where: Base-Base interactions energy: -718.474 where: short stacking energy: -292.387 Base-Backbone interact. energy: 0.834 local terms energy: -315.304522 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -86.258 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -978.455901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.455901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.984723 (E_RNA) where: Base-Base interactions energy: -677.466 where: short stacking energy: -271.688 Base-Backbone interact. energy: -0.969 local terms energy: -307.549683 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -65.300 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -83.740 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -906.135585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.135585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.200551 (E_RNA) where: Base-Base interactions energy: -607.850 where: short stacking energy: -267.160 Base-Backbone interact. energy: 0.797 local terms energy: -306.147659 where: bonds (distance) C4'-P energy: -66.772 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -71.469 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -78.656 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -891.633466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.633466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.349343 (E_RNA) where: Base-Base interactions energy: -609.463 where: short stacking energy: -261.123 Base-Backbone interact. energy: -0.623 local terms energy: -286.262661 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -62.176 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1264.970301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.970301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.684799 (E_RNA) where: Base-Base interactions energy: -869.425 where: short stacking energy: -399.077 Base-Backbone interact. energy: -0.402 local terms energy: -395.857602 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -73.634 flat angles C4'-P-C4' energy: -84.970 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -126.299 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1265.470923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.470923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.381289 (E_RNA) where: Base-Base interactions energy: -853.874 where: short stacking energy: -380.147 Base-Backbone interact. energy: -0.527 local terms energy: -420.980151 where: bonds (distance) C4'-P energy: -74.624 bonds (distance) P-C4' energy: -74.360 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -68.179 tors. eta vs tors. theta energy: -121.042 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1186.692341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.692341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.511010 (E_RNA) where: Base-Base interactions energy: -813.062 where: short stacking energy: -352.927 Base-Backbone interact. energy: -0.768 local terms energy: -377.681222 where: bonds (distance) C4'-P energy: -67.135 bonds (distance) P-C4' energy: -79.834 flat angles C4'-P-C4' energy: -80.167 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -105.524 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1134.663911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.663911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.590695 (E_RNA) where: Base-Base interactions energy: -773.260 where: short stacking energy: -332.130 Base-Backbone interact. energy: -0.808 local terms energy: -364.521885 where: bonds (distance) C4'-P energy: -70.549 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -79.800 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -95.543 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1060.970785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.970785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.361044 (E_RNA) where: Base-Base interactions energy: -719.829 where: short stacking energy: -302.191 Base-Backbone interact. energy: -0.989 local terms energy: -341.543177 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -72.534 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -50.686 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1047.198959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.198959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.262914 (E_RNA) where: Base-Base interactions energy: -703.676 where: short stacking energy: -325.590 Base-Backbone interact. energy: -0.667 local terms energy: -344.919526 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -70.856 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -93.829 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -995.575374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.575374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.898693 (E_RNA) where: Base-Base interactions energy: -662.348 where: short stacking energy: -294.657 Base-Backbone interact. energy: -2.693 local terms energy: -338.858425 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -74.512 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -45.719 tors. eta vs tors. theta energy: -86.486 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -975.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.779378 (E_RNA) where: Base-Base interactions energy: -676.245 where: short stacking energy: -278.397 Base-Backbone interact. energy: -1.449 local terms energy: -304.086241 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -87.528 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -925.218851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.218851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.518274 (E_RNA) where: Base-Base interactions energy: -617.209 where: short stacking energy: -259.350 Base-Backbone interact. energy: -1.862 local terms energy: -308.446889 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -891.963317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.963317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.475070 (E_RNA) where: Base-Base interactions energy: -600.925 where: short stacking energy: -241.434 Base-Backbone interact. energy: -0.698 local terms energy: -294.851998 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -79.484 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 4.512 (S_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: 18 Temperature: 0.900000 Total energy: -1259.037332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.037332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.223041 (E_RNA) where: Base-Base interactions energy: -823.327 where: short stacking energy: -388.053 Base-Backbone interact. energy: 0.493 local terms energy: -437.389023 where: bonds (distance) C4'-P energy: -77.485 bonds (distance) P-C4' energy: -84.133 flat angles C4'-P-C4' energy: -83.334 flat angles P-C4'-P energy: -64.146 tors. eta vs tors. theta energy: -128.291 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1231.653936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.653936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.769426 (E_RNA) where: Base-Base interactions energy: -839.109 where: short stacking energy: -364.686 Base-Backbone interact. energy: -0.307 local terms energy: -401.352817 where: bonds (distance) C4'-P energy: -78.134 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -84.064 flat angles P-C4'-P energy: -54.806 tors. eta vs tors. theta energy: -109.337 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1141.277108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.277108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.864762 (E_RNA) where: Base-Base interactions energy: -775.571 where: short stacking energy: -323.749 Base-Backbone interact. energy: -0.507 local terms energy: -369.786722 where: bonds (distance) C4'-P energy: -75.056 bonds (distance) P-C4' energy: -65.813 flat angles C4'-P-C4' energy: -75.827 flat angles P-C4'-P energy: -57.849 tors. eta vs tors. theta energy: -95.241 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1183.415177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.415177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.294582 (E_RNA) where: Base-Base interactions energy: -803.639 where: short stacking energy: -350.186 Base-Backbone interact. energy: -1.690 local terms energy: -380.965024 where: bonds (distance) C4'-P energy: -80.673 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -85.669 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -100.579 Dist. restrs. and SS energy: 2.879 (S_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: 18 Temperature: 1.100000 Total energy: -1111.012824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.012824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.778597 (E_RNA) where: Base-Base interactions energy: -756.035 where: short stacking energy: -349.484 Base-Backbone interact. energy: 2.217 local terms energy: -359.960319 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -73.569 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -112.778 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1035.818439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.818439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.043487 (E_RNA) where: Base-Base interactions energy: -698.247 where: short stacking energy: -299.296 Base-Backbone interact. energy: 2.303 local terms energy: -344.098919 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -74.575 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -85.039 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -998.348731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.348731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.525820 (E_RNA) where: Base-Base interactions energy: -666.420 where: short stacking energy: -291.173 Base-Backbone interact. energy: 0.126 local terms energy: -340.231928 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -75.252 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -98.037 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -943.868096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.868096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.580887 (E_RNA) where: Base-Base interactions energy: -630.215 where: short stacking energy: -260.131 Base-Backbone interact. energy: -0.001 local terms energy: -330.365606 where: bonds (distance) C4'-P energy: -66.853 bonds (distance) P-C4' energy: -70.759 flat angles C4'-P-C4' energy: -69.348 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -86.883 Dist. restrs. and SS energy: 16.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -937.152540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.152540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.010663 (E_RNA) where: Base-Base interactions energy: -646.186 where: short stacking energy: -262.821 Base-Backbone interact. energy: -2.218 local terms energy: -291.606831 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -75.339 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -891.543408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.543408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.706118 (E_RNA) where: Base-Base interactions energy: -599.760 where: short stacking energy: -250.539 Base-Backbone interact. energy: 0.558 local terms energy: -297.504048 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -78.509 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1279.480717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.480717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.694588 (E_RNA) where: Base-Base interactions energy: -836.731 where: short stacking energy: -402.786 Base-Backbone interact. energy: 1.039 local terms energy: -445.002956 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -93.432 flat angles C4'-P-C4' energy: -93.409 flat angles P-C4'-P energy: -60.728 tors. eta vs tors. theta energy: -131.371 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1278.160574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.160574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.788104 (E_RNA) where: Base-Base interactions energy: -876.307 where: short stacking energy: -381.673 Base-Backbone interact. energy: -0.613 local terms energy: -415.868479 where: bonds (distance) C4'-P energy: -72.536 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -129.379 Dist. restrs. and SS energy: 14.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1147.888153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.888153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.399931 (E_RNA) where: Base-Base interactions energy: -761.550 where: short stacking energy: -333.371 Base-Backbone interact. energy: 0.391 local terms energy: -391.241221 where: bonds (distance) C4'-P energy: -82.794 bonds (distance) P-C4' energy: -74.973 flat angles C4'-P-C4' energy: -78.738 flat angles P-C4'-P energy: -56.627 tors. eta vs tors. theta energy: -98.109 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1197.533739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.280095 (E_RNA) where: Base-Base interactions energy: -806.259 where: short stacking energy: -346.791 Base-Backbone interact. energy: -0.626 local terms energy: -394.395095 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -86.326 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -103.113 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1098.856690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.856690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.633214 (E_RNA) where: Base-Base interactions energy: -748.971 where: short stacking energy: -327.049 Base-Backbone interact. energy: -0.876 local terms energy: -349.785937 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -67.152 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -104.541 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1020.878614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.878614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.620572 (E_RNA) where: Base-Base interactions energy: -674.802 where: short stacking energy: -298.994 Base-Backbone interact. energy: -0.700 local terms energy: -350.118838 where: bonds (distance) C4'-P energy: -65.583 bonds (distance) P-C4' energy: -69.238 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -96.236 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1042.552216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.552216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.495258 (E_RNA) where: Base-Base interactions energy: -723.197 where: short stacking energy: -306.404 Base-Backbone interact. energy: -0.461 local terms energy: -324.837231 where: bonds (distance) C4'-P energy: -61.538 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -94.828 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -956.694482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.694482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.033303 (E_RNA) where: Base-Base interactions energy: -661.841 where: short stacking energy: -286.111 Base-Backbone interact. energy: 3.160 local terms energy: -299.353020 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -67.881 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -77.404 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -906.198762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.198762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.093334 (E_RNA) where: Base-Base interactions energy: -593.808 where: short stacking energy: -267.744 Base-Backbone interact. energy: -0.930 local terms energy: -315.355188 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -867.582665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.582665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.190391 (E_RNA) where: Base-Base interactions energy: -576.917 where: short stacking energy: -230.690 Base-Backbone interact. energy: -0.601 local terms energy: -295.672250 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -76.433 flat angles C4'-P-C4' energy: -74.201 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1277.755511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.755511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.362359 (E_RNA) where: Base-Base interactions energy: -840.573 where: short stacking energy: -396.105 Base-Backbone interact. energy: -1.466 local terms energy: -437.323816 where: bonds (distance) C4'-P energy: -74.892 bonds (distance) P-C4' energy: -81.083 flat angles C4'-P-C4' energy: -86.954 flat angles P-C4'-P energy: -60.005 tors. eta vs tors. theta energy: -134.390 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1262.296142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.296142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.766890 (E_RNA) where: Base-Base interactions energy: -881.567 where: short stacking energy: -372.219 Base-Backbone interact. energy: 0.033 local terms energy: -395.233023 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -68.586 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -62.138 tors. eta vs tors. theta energy: -118.651 Dist. restrs. and SS energy: 14.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1203.670059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.670059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.352296 (E_RNA) where: Base-Base interactions energy: -815.518 where: short stacking energy: -347.496 Base-Backbone interact. energy: -1.594 local terms energy: -390.240385 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -66.090 flat angles C4'-P-C4' energy: -90.921 flat angles P-C4'-P energy: -59.888 tors. eta vs tors. theta energy: -108.867 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1121.780663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.780663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.576192 (E_RNA) where: Base-Base interactions energy: -765.383 where: short stacking energy: -297.567 Base-Backbone interact. energy: -0.180 local terms energy: -360.013891 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -79.125 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -92.276 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1092.433916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.433916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.905900 (E_RNA) where: Base-Base interactions energy: -736.621 where: short stacking energy: -320.489 Base-Backbone interact. energy: -0.217 local terms energy: -357.067130 where: bonds (distance) C4'-P energy: -70.356 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -102.931 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1023.945756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.945756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.627236 (E_RNA) where: Base-Base interactions energy: -682.245 where: short stacking energy: -284.275 Base-Backbone interact. energy: -0.566 local terms energy: -349.816175 where: bonds (distance) C4'-P energy: -69.363 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -88.596 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1060.951563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.951563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.438923 (E_RNA) where: Base-Base interactions energy: -721.049 where: short stacking energy: -312.581 Base-Backbone interact. energy: -0.045 local terms energy: -344.344200 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -103.597 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -957.021656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.021656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.347927 (E_RNA) where: Base-Base interactions energy: -637.259 where: short stacking energy: -274.230 Base-Backbone interact. energy: 0.765 local terms energy: -322.854057 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -83.867 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -83.103 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -897.449794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.449794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.372213 (E_RNA) where: Base-Base interactions energy: -606.705 where: short stacking energy: -251.323 Base-Backbone interact. energy: 0.564 local terms energy: -295.230921 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -61.597 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -928.646584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.646584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.722854 (E_RNA) where: Base-Base interactions energy: -627.789 where: short stacking energy: -264.172 Base-Backbone interact. energy: 1.458 local terms energy: -306.392255 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1256.243584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.243584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.905209 (E_RNA) where: Base-Base interactions energy: -833.731 where: short stacking energy: -383.216 Base-Backbone interact. energy: -0.592 local terms energy: -422.582451 where: bonds (distance) C4'-P energy: -76.259 bonds (distance) P-C4' energy: -75.977 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -65.254 tors. eta vs tors. theta energy: -121.677 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1258.319178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.319178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.594810 (E_RNA) where: Base-Base interactions energy: -865.625 where: short stacking energy: -394.515 Base-Backbone interact. energy: -0.459 local terms energy: -395.510909 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -70.714 flat angles C4'-P-C4' energy: -85.154 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -120.938 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1233.418494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.418494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.279125 (E_RNA) where: Base-Base interactions energy: -847.792 where: short stacking energy: -367.723 Base-Backbone interact. energy: -0.754 local terms energy: -399.732906 where: bonds (distance) C4'-P energy: -77.769 bonds (distance) P-C4' energy: -76.665 flat angles C4'-P-C4' energy: -74.639 flat angles P-C4'-P energy: -60.826 tors. eta vs tors. theta energy: -109.835 Dist. restrs. and SS energy: 14.861 (S_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: 21 Temperature: 1.050000 Total energy: -1129.226980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.226980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.972965 (E_RNA) where: Base-Base interactions energy: -761.622 where: short stacking energy: -318.678 Base-Backbone interact. energy: -0.541 local terms energy: -371.810235 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -77.229 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -105.488 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1083.392022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.392022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.923461 (E_RNA) where: Base-Base interactions energy: -726.253 where: short stacking energy: -304.281 Base-Backbone interact. energy: -1.105 local terms energy: -357.565858 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -75.264 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1072.982640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.982640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.049280 (E_RNA) where: Base-Base interactions energy: -728.666 where: short stacking energy: -301.048 Base-Backbone interact. energy: -1.510 local terms energy: -347.872822 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -73.614 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -91.125 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1006.601519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.601519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.252208 (E_RNA) where: Base-Base interactions energy: -662.427 where: short stacking energy: -294.635 Base-Backbone interact. energy: -1.056 local terms energy: -350.769076 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -95.279 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -949.262558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.262558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.256570 (E_RNA) where: Base-Base interactions energy: -661.412 where: short stacking energy: -290.800 Base-Backbone interact. energy: 2.511 local terms energy: -291.355744 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -884.296389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.296389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.111417 (E_RNA) where: Base-Base interactions energy: -600.704 where: short stacking energy: -262.718 Base-Backbone interact. energy: -1.280 local terms energy: -291.127448 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -65.100 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -856.385621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.385621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.881974 (E_RNA) where: Base-Base interactions energy: -565.315 where: short stacking energy: -241.558 Base-Backbone interact. energy: -1.253 local terms energy: -296.313615 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1307.606800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.606800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.706800 (E_RNA) where: Base-Base interactions energy: -890.913 where: short stacking energy: -403.012 Base-Backbone interact. energy: -0.689 local terms energy: -419.105341 where: bonds (distance) C4'-P energy: -76.246 bonds (distance) P-C4' energy: -77.541 flat angles C4'-P-C4' energy: -90.472 flat angles P-C4'-P energy: -55.451 tors. eta vs tors. theta energy: -119.395 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1234.583120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.583120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.581786 (E_RNA) where: Base-Base interactions energy: -820.807 where: short stacking energy: -387.265 Base-Backbone interact. energy: -0.802 local terms energy: -414.973158 where: bonds (distance) C4'-P energy: -77.897 bonds (distance) P-C4' energy: -74.331 flat angles C4'-P-C4' energy: -85.205 flat angles P-C4'-P energy: -57.894 tors. eta vs tors. theta energy: -119.645 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1220.395441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.395441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.728293 (E_RNA) where: Base-Base interactions energy: -831.767 where: short stacking energy: -365.128 Base-Backbone interact. energy: 3.005 local terms energy: -398.966189 where: bonds (distance) C4'-P energy: -78.744 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -84.071 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -113.244 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1130.619194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.619194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.331260 (E_RNA) where: Base-Base interactions energy: -799.564 where: short stacking energy: -333.791 Base-Backbone interact. energy: 0.306 local terms energy: -338.073402 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -95.531 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1152.878857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.878857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.854472 (E_RNA) where: Base-Base interactions energy: -794.762 where: short stacking energy: -335.408 Base-Backbone interact. energy: -1.760 local terms energy: -360.331985 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -71.246 flat angles C4'-P-C4' energy: -78.687 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -107.683 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1096.823298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.823298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.729020 (E_RNA) where: Base-Base interactions energy: -746.991 where: short stacking energy: -305.313 Base-Backbone interact. energy: -0.677 local terms energy: -352.060744 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -57.481 tors. eta vs tors. theta energy: -95.787 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1000.123031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.123031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.585034 (E_RNA) where: Base-Base interactions energy: -679.434 where: short stacking energy: -276.058 Base-Backbone interact. energy: 0.888 local terms energy: -327.039148 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -66.853 flat angles C4'-P-C4' energy: -69.823 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -86.826 Dist. restrs. and SS energy: 5.462 (S_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: 22 Temperature: 1.250000 Total energy: -971.225875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.225875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.141181 (E_RNA) where: Base-Base interactions energy: -660.302 where: short stacking energy: -280.879 Base-Backbone interact. energy: -0.235 local terms energy: -323.603826 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -74.980 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -84.804 Dist. restrs. and SS energy: 12.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -929.258200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.258200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.060632 (E_RNA) where: Base-Base interactions energy: -612.249 where: short stacking energy: -252.647 Base-Backbone interact. energy: 0.081 local terms energy: -323.892539 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -66.879 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -82.610 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -854.412931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.412931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.259928 (E_RNA) where: Base-Base interactions energy: -578.403 where: short stacking energy: -218.256 Base-Backbone interact. energy: -1.297 local terms energy: -279.559469 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1297.928881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.928881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.182289 (E_RNA) where: Base-Base interactions energy: -889.031 where: short stacking energy: -410.954 Base-Backbone interact. energy: -3.367 local terms energy: -408.783816 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -77.087 flat angles C4'-P-C4' energy: -79.566 flat angles P-C4'-P energy: -58.732 tors. eta vs tors. theta energy: -122.272 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1230.055794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.055794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.186430 (E_RNA) where: Base-Base interactions energy: -812.038 where: short stacking energy: -376.608 Base-Backbone interact. energy: -0.485 local terms energy: -422.663299 where: bonds (distance) C4'-P energy: -74.632 bonds (distance) P-C4' energy: -74.166 flat angles C4'-P-C4' energy: -91.304 flat angles P-C4'-P energy: -63.212 tors. eta vs tors. theta energy: -119.349 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1222.040864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.040864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.738494 (E_RNA) where: Base-Base interactions energy: -844.774 where: short stacking energy: -369.427 Base-Backbone interact. energy: 3.382 local terms energy: -389.346620 where: bonds (distance) C4'-P energy: -69.629 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -80.087 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -118.936 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1175.156947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.156947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.228179 (E_RNA) where: Base-Base interactions energy: -807.343 where: short stacking energy: -354.683 Base-Backbone interact. energy: -0.813 local terms energy: -371.072452 where: bonds (distance) C4'-P energy: -67.361 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -92.035 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -103.523 Dist. restrs. and SS energy: 4.071 (S_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: 23 Temperature: 1.100000 Total energy: -1106.312463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.312463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.759435 (E_RNA) where: Base-Base interactions energy: -760.593 where: short stacking energy: -322.748 Base-Backbone interact. energy: -0.081 local terms energy: -350.085234 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -70.069 flat angles C4'-P-C4' energy: -81.872 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -86.432 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1101.386746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.386746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.520818 (E_RNA) where: Base-Base interactions energy: -748.562 where: short stacking energy: -326.058 Base-Backbone interact. energy: 0.293 local terms energy: -361.251508 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -79.252 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -105.070 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1014.346417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.346417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.021490 (E_RNA) where: Base-Base interactions energy: -684.089 where: short stacking energy: -282.861 Base-Backbone interact. energy: 2.184 local terms energy: -334.115883 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -68.817 flat angles C4'-P-C4' energy: -76.122 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -94.064 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1020.449105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.449105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.687114 (E_RNA) where: Base-Base interactions energy: -677.984 where: short stacking energy: -284.287 Base-Backbone interact. energy: -0.375 local terms energy: -345.328719 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -85.977 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -92.710 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -913.169677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.169677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.385076 (E_RNA) where: Base-Base interactions energy: -617.636 where: short stacking energy: -259.567 Base-Backbone interact. energy: 0.333 local terms energy: -300.082567 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -872.221674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.221674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.073535 (E_RNA) where: Base-Base interactions energy: -578.202 where: short stacking energy: -250.302 Base-Backbone interact. energy: -0.982 local terms energy: -297.889634 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1307.597344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.597344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.870241 (E_RNA) where: Base-Base interactions energy: -882.708 where: short stacking energy: -408.454 Base-Backbone interact. energy: 0.485 local terms energy: -428.646695 where: bonds (distance) C4'-P energy: -80.086 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -84.316 flat angles P-C4'-P energy: -64.002 tors. eta vs tors. theta energy: -127.778 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1229.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.848296 (E_RNA) where: Base-Base interactions energy: -823.866 where: short stacking energy: -365.412 Base-Backbone interact. energy: -0.173 local terms energy: -409.809156 where: bonds (distance) C4'-P energy: -76.334 bonds (distance) P-C4' energy: -77.782 flat angles C4'-P-C4' energy: -81.655 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -113.719 Dist. restrs. and SS energy: 3.894 (S_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: 24 Temperature: 1.000000 Total energy: -1216.716070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.170025 (E_RNA) where: Base-Base interactions energy: -847.821 where: short stacking energy: -389.888 Base-Backbone interact. energy: 0.928 local terms energy: -379.276599 where: bonds (distance) C4'-P energy: -74.990 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -76.735 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -113.677 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1188.683166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.683166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.499576 (E_RNA) where: Base-Base interactions energy: -808.666 where: short stacking energy: -340.835 Base-Backbone interact. energy: -0.776 local terms energy: -384.057988 where: bonds (distance) C4'-P energy: -70.232 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -83.906 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -107.370 Dist. restrs. and SS energy: 4.816 (S_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: 24 Temperature: 1.100000 Total energy: -1119.877061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.877061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.536636 (E_RNA) where: Base-Base interactions energy: -752.166 where: short stacking energy: -336.316 Base-Backbone interact. energy: 0.473 local terms energy: -368.843821 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -85.381 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -87.892 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1055.779568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.779568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.718225 (E_RNA) where: Base-Base interactions energy: -741.277 where: short stacking energy: -325.346 Base-Backbone interact. energy: 0.153 local terms energy: -325.594148 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -66.097 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -98.053 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1071.557614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.557614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.091615 (E_RNA) where: Base-Base interactions energy: -715.685 where: short stacking energy: -315.556 Base-Backbone interact. energy: -0.360 local terms energy: -357.045881 where: bonds (distance) C4'-P energy: -73.022 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -73.946 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -101.377 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -949.532315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.532315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.317919 (E_RNA) where: Base-Base interactions energy: -634.399 where: short stacking energy: -252.567 Base-Backbone interact. energy: -2.929 local terms energy: -316.989950 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -72.999 flat angles C4'-P-C4' energy: -75.961 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -908.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.601236 (E_RNA) where: Base-Base interactions energy: -617.829 where: short stacking energy: -244.514 Base-Backbone interact. energy: -1.175 local terms energy: -293.597887 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -869.918344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.918344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.428508 (E_RNA) where: Base-Base interactions energy: -582.689 where: short stacking energy: -246.637 Base-Backbone interact. energy: -3.667 local terms energy: -291.072508 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1288.364664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.364664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.963443 (E_RNA) where: Base-Base interactions energy: -881.458 where: short stacking energy: -394.558 Base-Backbone interact. energy: 1.799 local terms energy: -412.304313 where: bonds (distance) C4'-P energy: -72.755 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -84.497 flat angles P-C4'-P energy: -64.172 tors. eta vs tors. theta energy: -116.073 Dist. restrs. and SS energy: 3.599 (S_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: -1243.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.751339 (E_RNA) where: Base-Base interactions energy: -840.974 where: short stacking energy: -390.155 Base-Backbone interact. energy: -0.105 local terms energy: -405.672758 where: bonds (distance) C4'-P energy: -76.324 bonds (distance) P-C4' energy: -72.172 flat angles C4'-P-C4' energy: -91.577 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -115.793 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1248.153870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.153870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.667530 (E_RNA) where: Base-Base interactions energy: -872.102 where: short stacking energy: -366.177 Base-Backbone interact. energy: -0.403 local terms energy: -383.162597 where: bonds (distance) C4'-P energy: -73.915 bonds (distance) P-C4' energy: -73.614 flat angles C4'-P-C4' energy: -78.062 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -108.880 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. 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: -1181.418951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.418951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.489574 (E_RNA) where: Base-Base interactions energy: -807.085 where: short stacking energy: -351.376 Base-Backbone interact. energy: -0.081 local terms energy: -377.323559 where: bonds (distance) C4'-P energy: -72.974 bonds (distance) P-C4' energy: -69.690 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -115.050 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1124.922819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.922819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.848330 (E_RNA) where: Base-Base interactions energy: -759.832 where: short stacking energy: -331.324 Base-Backbone interact. energy: 1.402 local terms energy: -370.418623 where: bonds (distance) C4'-P energy: -70.107 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -101.810 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1051.605049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.605049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.181224 (E_RNA) where: Base-Base interactions energy: -722.997 where: short stacking energy: -304.788 Base-Backbone interact. energy: 1.843 local terms energy: -340.027467 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -53.203 tors. eta vs tors. theta energy: -91.690 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1069.237786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.237786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.319291 (E_RNA) where: Base-Base interactions energy: -716.749 where: short stacking energy: -305.038 Base-Backbone interact. energy: 0.043 local terms energy: -361.613686 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -78.476 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -98.354 Dist. restrs. and SS energy: 9.082 (S_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: 25 Temperature: 1.250000 Total energy: -928.956879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.956879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.554771 (E_RNA) where: Base-Base interactions energy: -619.639 where: short stacking energy: -276.791 Base-Backbone interact. energy: 2.836 local terms energy: -318.752137 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -74.279 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -945.722434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.722434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.004563 (E_RNA) where: Base-Base interactions energy: -636.306 where: short stacking energy: -266.347 Base-Backbone interact. energy: 5.007 local terms energy: -318.705596 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -91.116 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -880.969998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.969998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.945761 (E_RNA) where: Base-Base interactions energy: -582.753 where: short stacking energy: -235.997 Base-Backbone interact. energy: -2.064 local terms energy: -299.128810 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -79.448 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1280.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.455594 (E_RNA) where: Base-Base interactions energy: -869.209 where: short stacking energy: -381.913 Base-Backbone interact. energy: -1.910 local terms energy: -412.335987 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -79.428 flat angles P-C4'-P energy: -65.770 tors. eta vs tors. theta energy: -117.710 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1232.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.617597 (E_RNA) where: Base-Base interactions energy: -833.370 where: short stacking energy: -384.266 Base-Backbone interact. energy: 0.521 local terms energy: -403.768981 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -81.598 flat angles P-C4'-P energy: -65.475 tors. eta vs tors. theta energy: -122.434 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1196.474520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.474520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.555663 (E_RNA) where: Base-Base interactions energy: -802.876 where: short stacking energy: -347.021 Base-Backbone interact. energy: -0.962 local terms energy: -399.718131 where: bonds (distance) C4'-P energy: -71.308 bonds (distance) P-C4' energy: -75.853 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -57.437 tors. eta vs tors. theta energy: -110.707 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1177.635701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.635701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.755376 (E_RNA) where: Base-Base interactions energy: -808.186 where: short stacking energy: -342.141 Base-Backbone interact. energy: 3.613 local terms energy: -376.181790 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -79.780 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -108.628 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1133.557733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.557733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.715711 (E_RNA) where: Base-Base interactions energy: -777.235 where: short stacking energy: -353.917 Base-Backbone interact. energy: -0.211 local terms energy: -361.269415 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -77.222 flat angles P-C4'-P energy: -57.126 tors. eta vs tors. theta energy: -108.345 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1072.122999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.122999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.101845 (E_RNA) where: Base-Base interactions energy: -754.828 where: short stacking energy: -321.401 Base-Backbone interact. energy: -0.508 local terms energy: -322.766164 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -73.556 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -93.851 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1068.997104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.997104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.926633 (E_RNA) where: Base-Base interactions energy: -721.859 where: short stacking energy: -305.210 Base-Backbone interact. energy: -0.253 local terms energy: -351.814717 where: bonds (distance) C4'-P energy: -70.094 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -93.896 Dist. restrs. and SS energy: 4.930 (S_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: 26 Temperature: 1.250000 Total energy: -951.990315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.990315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.784994 (E_RNA) where: Base-Base interactions energy: -655.742 where: short stacking energy: -280.984 Base-Backbone interact. energy: -1.220 local terms energy: -297.823230 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -916.906106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.906106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.841534 (E_RNA) where: Base-Base interactions energy: -639.583 where: short stacking energy: -269.468 Base-Backbone interact. energy: 2.065 local terms energy: -281.323448 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -862.588545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.588545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.604192 (E_RNA) where: Base-Base interactions energy: -573.930 where: short stacking energy: -242.279 Base-Backbone interact. energy: -2.489 local terms energy: -297.185527 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 11.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1282.167190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.167190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.854046 (E_RNA) where: Base-Base interactions energy: -878.689 where: short stacking energy: -369.328 Base-Backbone interact. energy: -0.730 local terms energy: -407.434654 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -75.385 flat angles C4'-P-C4' energy: -84.425 flat angles P-C4'-P energy: -60.722 tors. eta vs tors. theta energy: -109.204 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1245.329969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.329969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.959932 (E_RNA) where: Base-Base interactions energy: -839.722 where: short stacking energy: -390.254 Base-Backbone interact. energy: -0.223 local terms energy: -408.014270 where: bonds (distance) C4'-P energy: -79.508 bonds (distance) P-C4' energy: -69.781 flat angles C4'-P-C4' energy: -82.788 flat angles P-C4'-P energy: -56.824 tors. eta vs tors. theta energy: -119.113 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1234.067488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.067488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.561221 (E_RNA) where: Base-Base interactions energy: -840.573 where: short stacking energy: -369.160 Base-Backbone interact. energy: -0.345 local terms energy: -399.643703 where: bonds (distance) C4'-P energy: -68.670 bonds (distance) P-C4' energy: -76.596 flat angles C4'-P-C4' energy: -83.662 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -113.972 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1162.969629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.969629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.912154 (E_RNA) where: Base-Base interactions energy: -789.431 where: short stacking energy: -328.045 Base-Backbone interact. energy: -1.948 local terms energy: -375.533891 where: bonds (distance) C4'-P energy: -77.466 bonds (distance) P-C4' energy: -84.607 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -95.269 Dist. restrs. and SS energy: 3.943 (S_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: 27 Temperature: 1.100000 Total energy: -1139.154743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.154743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.362009 (E_RNA) where: Base-Base interactions energy: -799.162 where: short stacking energy: -323.403 Base-Backbone interact. energy: 1.648 local terms energy: -345.848317 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -64.808 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -99.179 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1135.612509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.612509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.115967 (E_RNA) where: Base-Base interactions energy: -765.484 where: short stacking energy: -326.393 Base-Backbone interact. energy: -1.591 local terms energy: -373.040931 where: bonds (distance) C4'-P energy: -68.407 bonds (distance) P-C4' energy: -70.293 flat angles C4'-P-C4' energy: -70.685 flat angles P-C4'-P energy: -54.906 tors. eta vs tors. theta energy: -108.751 Dist. restrs. and SS energy: 4.503 (S_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: 27 Temperature: 1.200000 Total energy: -1028.261021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.261021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.955099 (E_RNA) where: Base-Base interactions energy: -688.322 where: short stacking energy: -302.987 Base-Backbone interact. energy: -0.791 local terms energy: -344.842174 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -74.691 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -94.546 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -941.371607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.255428 (E_RNA) where: Base-Base interactions energy: -637.755 where: short stacking energy: -287.366 Base-Backbone interact. energy: -0.931 local terms energy: -305.568709 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -76.099 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -927.952901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.952901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.032451 (E_RNA) where: Base-Base interactions energy: -633.434 where: short stacking energy: -261.675 Base-Backbone interact. energy: -0.938 local terms energy: -294.660745 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -87.996 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -853.213163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.213163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.871661 (E_RNA) where: Base-Base interactions energy: -609.744 where: short stacking energy: -251.440 Base-Backbone interact. energy: 0.311 local terms energy: -247.438205 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -69.494 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1288.996488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.996488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.293574 (E_RNA) where: Base-Base interactions energy: -884.098 where: short stacking energy: -378.633 Base-Backbone interact. energy: -0.180 local terms energy: -408.015207 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -77.680 flat angles C4'-P-C4' energy: -84.611 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -116.507 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1213.165964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.165964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.631698 (E_RNA) where: Base-Base interactions energy: -817.026 where: short stacking energy: -366.709 Base-Backbone interact. energy: -1.564 local terms energy: -399.041180 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -79.884 flat angles C4'-P-C4' energy: -88.501 flat angles P-C4'-P energy: -57.643 tors. eta vs tors. theta energy: -113.155 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1195.615360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.615360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.314637 (E_RNA) where: Base-Base interactions energy: -832.282 where: short stacking energy: -375.439 Base-Backbone interact. energy: 1.147 local terms energy: -375.179983 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -77.807 flat angles P-C4'-P energy: -49.728 tors. eta vs tors. theta energy: -117.771 Dist. restrs. and SS energy: 10.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1183.037240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.037240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.046458 (E_RNA) where: Base-Base interactions energy: -792.986 where: short stacking energy: -357.956 Base-Backbone interact. energy: -0.683 local terms energy: -393.377860 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -73.716 flat angles C4'-P-C4' energy: -83.848 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -108.007 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1126.561375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.561375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.671042 (E_RNA) where: Base-Base interactions energy: -777.923 where: short stacking energy: -338.124 Base-Backbone interact. energy: -1.435 local terms energy: -351.313084 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -75.229 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -99.890 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1094.486995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.486995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.664960 (E_RNA) where: Base-Base interactions energy: -770.834 where: short stacking energy: -317.768 Base-Backbone interact. energy: -1.225 local terms energy: -328.606650 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -84.156 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1034.976993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.976993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.611651 (E_RNA) where: Base-Base interactions energy: -708.777 where: short stacking energy: -276.866 Base-Backbone interact. energy: -1.506 local terms energy: -329.328174 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -67.488 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -87.977 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -975.433380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.433380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.931824 (E_RNA) where: Base-Base interactions energy: -653.630 where: short stacking energy: -282.653 Base-Backbone interact. energy: 0.371 local terms energy: -325.672325 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -980.181030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.181030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.092743 (E_RNA) where: Base-Base interactions energy: -649.575 where: short stacking energy: -299.402 Base-Backbone interact. energy: -1.380 local terms energy: -332.137943 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -85.705 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -870.410670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.410670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.422412 (E_RNA) where: Base-Base interactions energy: -563.175 where: short stacking energy: -242.386 Base-Backbone interact. energy: 1.031 local terms energy: -314.278413 where: bonds (distance) C4'-P energy: -59.600 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -69.807 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1321.417858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.417858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.099656 (E_RNA) where: Base-Base interactions energy: -907.671 where: short stacking energy: -400.123 Base-Backbone interact. energy: -0.372 local terms energy: -417.056781 where: bonds (distance) C4'-P energy: -79.116 bonds (distance) P-C4' energy: -80.597 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -59.185 tors. eta vs tors. theta energy: -117.947 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1260.517687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.517687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.675835 (E_RNA) where: Base-Base interactions energy: -864.465 where: short stacking energy: -405.156 Base-Backbone interact. energy: -0.678 local terms energy: -398.532408 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -69.434 flat angles C4'-P-C4' energy: -85.403 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -123.500 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1214.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.835210 (E_RNA) where: Base-Base interactions energy: -841.113 where: short stacking energy: -361.727 Base-Backbone interact. energy: -0.269 local terms energy: -380.453824 where: bonds (distance) C4'-P energy: -69.536 bonds (distance) P-C4' energy: -75.524 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -114.312 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1178.524202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.524202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.325926 (E_RNA) where: Base-Base interactions energy: -787.616 where: short stacking energy: -356.911 Base-Backbone interact. energy: -0.361 local terms energy: -393.348344 where: bonds (distance) C4'-P energy: -71.077 bonds (distance) P-C4' energy: -73.260 flat angles C4'-P-C4' energy: -84.207 flat angles P-C4'-P energy: -60.398 tors. eta vs tors. theta energy: -104.406 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1142.265841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.265841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.556577 (E_RNA) where: Base-Base interactions energy: -764.076 where: short stacking energy: -345.083 Base-Backbone interact. energy: 0.057 local terms energy: -385.537887 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -74.037 flat angles C4'-P-C4' energy: -82.590 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -111.621 Dist. restrs. and SS energy: 7.291 (S_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: 29 Temperature: 1.150000 Total energy: -1105.182499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.182499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.793244 (E_RNA) where: Base-Base interactions energy: -748.547 where: short stacking energy: -313.744 Base-Backbone interact. energy: -1.794 local terms energy: -358.453108 where: bonds (distance) C4'-P energy: -71.305 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -79.311 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -97.906 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1038.652698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.652698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.333331 (E_RNA) where: Base-Base interactions energy: -706.221 where: short stacking energy: -294.852 Base-Backbone interact. energy: -1.967 local terms energy: -336.144672 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -73.108 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -88.116 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -954.836317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.836317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.228689 (E_RNA) where: Base-Base interactions energy: -671.023 where: short stacking energy: -289.811 Base-Backbone interact. energy: -0.427 local terms energy: -285.779032 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -926.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.086586 (E_RNA) where: Base-Base interactions energy: -620.418 where: short stacking energy: -267.504 Base-Backbone interact. energy: -0.093 local terms energy: -311.575285 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -61.262 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -79.638 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -845.760042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.760042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.894603 (E_RNA) where: Base-Base interactions energy: -561.657 where: short stacking energy: -234.566 Base-Backbone interact. energy: -1.006 local terms energy: -287.231986 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1291.615033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.615033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.436691 (E_RNA) where: Base-Base interactions energy: -903.933 where: short stacking energy: -393.993 Base-Backbone interact. energy: -0.488 local terms energy: -390.016080 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -80.674 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -111.712 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1264.551683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.551683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.040627 (E_RNA) where: Base-Base interactions energy: -837.206 where: short stacking energy: -396.133 Base-Backbone interact. energy: 0.296 local terms energy: -430.130847 where: bonds (distance) C4'-P energy: -81.761 bonds (distance) P-C4' energy: -84.744 flat angles C4'-P-C4' energy: -90.053 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -125.201 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1216.100479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.100479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.658920 (E_RNA) where: Base-Base interactions energy: -828.013 where: short stacking energy: -363.159 Base-Backbone interact. energy: -0.489 local terms energy: -395.157218 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -69.192 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -120.174 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1129.660849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.660849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.982283 (E_RNA) where: Base-Base interactions energy: -775.853 where: short stacking energy: -340.980 Base-Backbone interact. energy: 0.939 local terms energy: -359.068989 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -72.054 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -103.615 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1151.279700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.279700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.455489 (E_RNA) where: Base-Base interactions energy: -811.083 where: short stacking energy: -359.619 Base-Backbone interact. energy: 0.152 local terms energy: -345.524791 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -101.768 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1068.917472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.917472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.147906 (E_RNA) where: Base-Base interactions energy: -732.025 where: short stacking energy: -300.868 Base-Backbone interact. energy: -1.945 local terms energy: -340.177454 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -74.186 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -94.024 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1018.105753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.105753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.387574 (E_RNA) where: Base-Base interactions energy: -679.123 where: short stacking energy: -293.113 Base-Backbone interact. energy: -0.998 local terms energy: -340.266693 where: bonds (distance) C4'-P energy: -75.118 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -59.382 tors. eta vs tors. theta energy: -79.943 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1028.372280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.372280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.297699 (E_RNA) where: Base-Base interactions energy: -697.261 where: short stacking energy: -310.482 Base-Backbone interact. energy: -0.870 local terms energy: -337.167554 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -57.202 tors. eta vs tors. theta energy: -89.708 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -934.425879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.425879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.610029 (E_RNA) where: Base-Base interactions energy: -621.865 where: short stacking energy: -267.912 Base-Backbone interact. energy: -1.336 local terms energy: -313.408493 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -74.155 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -864.045748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.045748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.222144 (E_RNA) where: Base-Base interactions energy: -582.136 where: short stacking energy: -228.768 Base-Backbone interact. energy: -2.061 local terms energy: -285.024708 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1299.040066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.040066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.050121 (E_RNA) where: Base-Base interactions energy: -894.859 where: short stacking energy: -394.055 Base-Backbone interact. energy: -0.798 local terms energy: -406.392783 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -72.016 flat angles C4'-P-C4' energy: -89.037 flat angles P-C4'-P energy: -52.894 tors. eta vs tors. theta energy: -122.629 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1230.840809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.840809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.694039 (E_RNA) where: Base-Base interactions energy: -850.946 where: short stacking energy: -379.140 Base-Backbone interact. energy: -0.164 local terms energy: -386.583939 where: bonds (distance) C4'-P energy: -73.928 bonds (distance) P-C4' energy: -71.657 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -116.580 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1212.987867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.987867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.117411 (E_RNA) where: Base-Base interactions energy: -821.862 where: short stacking energy: -366.283 Base-Backbone interact. energy: -0.998 local terms energy: -394.257419 where: bonds (distance) C4'-P energy: -67.452 bonds (distance) P-C4' energy: -69.266 flat angles C4'-P-C4' energy: -76.237 flat angles P-C4'-P energy: -65.471 tors. eta vs tors. theta energy: -115.831 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1174.619541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.619541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.124332 (E_RNA) where: Base-Base interactions energy: -803.919 where: short stacking energy: -348.046 Base-Backbone interact. energy: 0.053 local terms energy: -374.257977 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -79.063 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -105.669 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1159.001328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.001328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.212320 (E_RNA) where: Base-Base interactions energy: -791.313 where: short stacking energy: -348.176 Base-Backbone interact. energy: -0.034 local terms energy: -374.865427 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -83.218 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -113.482 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1087.795041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.795041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.733585 (E_RNA) where: Base-Base interactions energy: -735.314 where: short stacking energy: -321.122 Base-Backbone interact. energy: -1.323 local terms energy: -354.096231 where: bonds (distance) C4'-P energy: -67.725 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -71.198 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -102.799 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1032.224008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.224008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.114952 (E_RNA) where: Base-Base interactions energy: -712.871 where: short stacking energy: -295.713 Base-Backbone interact. energy: -0.731 local terms energy: -319.512931 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -992.081987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.081987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.979027 (E_RNA) where: Base-Base interactions energy: -665.634 where: short stacking energy: -275.003 Base-Backbone interact. energy: 0.427 local terms energy: -331.772215 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -72.679 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -86.488 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -929.418378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.418378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.138922 (E_RNA) where: Base-Base interactions energy: -638.838 where: short stacking energy: -266.793 Base-Backbone interact. energy: -1.370 local terms energy: -294.930456 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -72.427 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -869.770770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.770770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.913816 (E_RNA) where: Base-Base interactions energy: -593.988 where: short stacking energy: -230.768 Base-Backbone interact. energy: -1.052 local terms energy: -279.874343 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1307.437398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.437398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.239202 (E_RNA) where: Base-Base interactions energy: -876.067 where: short stacking energy: -417.199 Base-Backbone interact. energy: -1.396 local terms energy: -434.776186 where: bonds (distance) C4'-P energy: -79.348 bonds (distance) P-C4' energy: -85.536 flat angles C4'-P-C4' energy: -87.558 flat angles P-C4'-P energy: -57.218 tors. eta vs tors. theta energy: -125.116 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1214.973205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.973205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.021983 (E_RNA) where: Base-Base interactions energy: -832.742 where: short stacking energy: -377.466 Base-Backbone interact. energy: -1.028 local terms energy: -392.251194 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -80.042 flat angles C4'-P-C4' energy: -76.138 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -116.628 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1218.190029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.190029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.635563 (E_RNA) where: Base-Base interactions energy: -839.613 where: short stacking energy: -375.403 Base-Backbone interact. energy: -0.845 local terms energy: -383.177012 where: bonds (distance) C4'-P energy: -67.602 bonds (distance) P-C4' energy: -73.869 flat angles C4'-P-C4' energy: -75.228 flat angles P-C4'-P energy: -54.533 tors. eta vs tors. theta energy: -111.945 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1204.068201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.068201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.446685 (E_RNA) where: Base-Base interactions energy: -816.136 where: short stacking energy: -386.780 Base-Backbone interact. energy: -0.616 local terms energy: -390.694340 where: bonds (distance) C4'-P energy: -71.864 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -81.644 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -125.042 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1152.202867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.202867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.224555 (E_RNA) where: Base-Base interactions energy: -799.249 where: short stacking energy: -367.388 Base-Backbone interact. energy: -1.523 local terms energy: -355.451957 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -75.432 flat angles P-C4'-P energy: -50.069 tors. eta vs tors. theta energy: -113.318 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1087.061042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.061042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.101906 (E_RNA) where: Base-Base interactions energy: -752.005 where: short stacking energy: -337.939 Base-Backbone interact. energy: -0.516 local terms energy: -338.580717 where: bonds (distance) C4'-P energy: -66.157 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -96.736 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1013.164111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.164111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.267027 (E_RNA) where: Base-Base interactions energy: -671.544 where: short stacking energy: -276.557 Base-Backbone interact. energy: -0.337 local terms energy: -342.386425 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -72.523 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -77.385 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1017.612469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.612469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.686801 (E_RNA) where: Base-Base interactions energy: -670.931 where: short stacking energy: -286.050 Base-Backbone interact. energy: -0.830 local terms energy: -352.925419 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -75.249 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -99.405 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -923.598631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.598631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.355948 (E_RNA) where: Base-Base interactions energy: -619.590 where: short stacking energy: -257.272 Base-Backbone interact. energy: -0.539 local terms energy: -308.226475 where: bonds (distance) C4'-P energy: -69.393 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -861.889263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.889263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.681609 (E_RNA) where: Base-Base interactions energy: -588.543 where: short stacking energy: -246.530 Base-Backbone interact. energy: -1.913 local terms energy: -278.226109 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1305.645260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.645260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.485228 (E_RNA) where: Base-Base interactions energy: -901.994 where: short stacking energy: -408.110 Base-Backbone interact. energy: -1.283 local terms energy: -406.207896 where: bonds (distance) C4'-P energy: -67.010 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -120.183 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1238.986839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.986839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.135744 (E_RNA) where: Base-Base interactions energy: -848.449 where: short stacking energy: -383.072 Base-Backbone interact. energy: 1.331 local terms energy: -395.017494 where: bonds (distance) C4'-P energy: -64.832 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -83.495 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -124.013 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1200.489712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.489712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.256944 (E_RNA) where: Base-Base interactions energy: -814.983 where: short stacking energy: -359.562 Base-Backbone interact. energy: 0.241 local terms energy: -395.515417 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -76.682 flat angles C4'-P-C4' energy: -85.067 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -113.572 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1177.143887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.143887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.535288 (E_RNA) where: Base-Base interactions energy: -808.729 where: short stacking energy: -347.976 Base-Backbone interact. energy: -1.212 local terms energy: -369.594250 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -73.235 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -116.039 Dist. restrs. and SS energy: 2.391 (S_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: 33 Temperature: 1.100000 Total energy: -1155.216183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.216183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.442681 (E_RNA) where: Base-Base interactions energy: -786.723 where: short stacking energy: -348.852 Base-Backbone interact. energy: -2.948 local terms energy: -370.772007 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -73.219 flat angles P-C4'-P energy: -58.324 tors. eta vs tors. theta energy: -106.977 Dist. restrs. and SS energy: 5.226 (S_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: 33 Temperature: 1.150000 Total energy: -1096.069107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.069107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.575544 (E_RNA) where: Base-Base interactions energy: -750.669 where: short stacking energy: -313.013 Base-Backbone interact. energy: -0.328 local terms energy: -348.579002 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -77.991 flat angles P-C4'-P energy: -58.135 tors. eta vs tors. theta energy: -89.071 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1002.200431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.200431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.167078 (E_RNA) where: Base-Base interactions energy: -701.169 where: short stacking energy: -312.376 Base-Backbone interact. energy: -1.221 local terms energy: -302.777358 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -87.177 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -943.453694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.453694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.042324 (E_RNA) where: Base-Base interactions energy: -646.973 where: short stacking energy: -262.319 Base-Backbone interact. energy: -0.511 local terms energy: -301.558294 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -70.897 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -953.589404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.589404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.231822 (E_RNA) where: Base-Base interactions energy: -657.118 where: short stacking energy: -265.963 Base-Backbone interact. energy: -1.265 local terms energy: -300.848364 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -73.350 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -879.335610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.335610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.258950 (E_RNA) where: Base-Base interactions energy: -573.106 where: short stacking energy: -245.272 Base-Backbone interact. energy: -0.383 local terms energy: -312.770386 where: bonds (distance) C4'-P energy: -62.541 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -73.652 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1301.970029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.970029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.898100 (E_RNA) where: Base-Base interactions energy: -891.088 where: short stacking energy: -408.640 Base-Backbone interact. energy: 2.026 local terms energy: -415.835966 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -73.659 flat angles C4'-P-C4' energy: -84.842 flat angles P-C4'-P energy: -57.911 tors. eta vs tors. theta energy: -128.648 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1254.160181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.160181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.730489 (E_RNA) where: Base-Base interactions energy: -845.656 where: short stacking energy: -391.999 Base-Backbone interact. energy: -1.155 local terms energy: -410.919589 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -66.939 flat angles C4'-P-C4' energy: -88.555 flat angles P-C4'-P energy: -63.404 tors. eta vs tors. theta energy: -122.238 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1224.479179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.479179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.995590 (E_RNA) where: Base-Base interactions energy: -833.337 where: short stacking energy: -362.724 Base-Backbone interact. energy: -1.455 local terms energy: -393.203053 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -86.871 flat angles P-C4'-P energy: -60.674 tors. eta vs tors. theta energy: -113.535 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1154.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.088817 (E_RNA) where: Base-Base interactions energy: -791.968 where: short stacking energy: -327.447 Base-Backbone interact. energy: -1.885 local terms energy: -370.236258 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -62.507 tors. eta vs tors. theta energy: -100.969 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1129.244649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.244649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.394706 (E_RNA) where: Base-Base interactions energy: -778.191 where: short stacking energy: -333.636 Base-Backbone interact. energy: 1.413 local terms energy: -356.616641 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -75.566 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -103.582 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1045.736210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.736210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.292059 (E_RNA) where: Base-Base interactions energy: -719.458 where: short stacking energy: -303.164 Base-Backbone interact. energy: -2.319 local terms energy: -327.515263 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -84.166 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -991.369313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.369313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.452347 (E_RNA) where: Base-Base interactions energy: -683.974 where: short stacking energy: -272.803 Base-Backbone interact. energy: -2.378 local terms energy: -306.100946 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -950.116388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.116388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.620998 (E_RNA) where: Base-Base interactions energy: -631.905 where: short stacking energy: -276.715 Base-Backbone interact. energy: -1.377 local terms energy: -319.339661 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -80.808 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -949.515676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.515676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.552016 (E_RNA) where: Base-Base interactions energy: -637.750 where: short stacking energy: -276.717 Base-Backbone interact. energy: 5.727 local terms energy: -321.529523 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -82.659 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -880.324122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.324122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.701420 (E_RNA) where: Base-Base interactions energy: -581.402 where: short stacking energy: -238.785 Base-Backbone interact. energy: 3.114 local terms energy: -310.412958 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -75.570 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1306.972964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.972964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.413324 (E_RNA) where: Base-Base interactions energy: -902.293 where: short stacking energy: -407.784 Base-Backbone interact. energy: 0.586 local terms energy: -408.705533 where: bonds (distance) C4'-P energy: -69.398 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -57.567 tors. eta vs tors. theta energy: -127.333 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1242.171966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.171966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.960759 (E_RNA) where: Base-Base interactions energy: -842.798 where: short stacking energy: -382.028 Base-Backbone interact. energy: 0.268 local terms energy: -404.431592 where: bonds (distance) C4'-P energy: -65.776 bonds (distance) P-C4' energy: -80.485 flat angles C4'-P-C4' energy: -81.706 flat angles P-C4'-P energy: -63.568 tors. eta vs tors. theta energy: -112.897 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1249.603099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.603099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.084309 (E_RNA) where: Base-Base interactions energy: -844.566 where: short stacking energy: -388.424 Base-Backbone interact. energy: -0.188 local terms energy: -408.331047 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -79.609 flat angles C4'-P-C4' energy: -87.040 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -123.853 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1166.868822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.868822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.641577 (E_RNA) where: Base-Base interactions energy: -796.431 where: short stacking energy: -344.860 Base-Backbone interact. energy: -0.281 local terms energy: -376.929400 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -76.341 flat angles C4'-P-C4' energy: -79.221 flat angles P-C4'-P energy: -51.794 tors. eta vs tors. theta energy: -104.116 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1159.174160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.174160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.518818 (E_RNA) where: Base-Base interactions energy: -772.570 where: short stacking energy: -332.292 Base-Backbone interact. energy: -0.854 local terms energy: -390.094484 where: bonds (distance) C4'-P energy: -81.443 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -80.409 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -106.529 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1038.029696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.029696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.981981 (E_RNA) where: Base-Base interactions energy: -688.900 where: short stacking energy: -319.118 Base-Backbone interact. energy: -1.187 local terms energy: -348.894961 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -99.869 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1065.123521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.123521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.624238 (E_RNA) where: Base-Base interactions energy: -705.614 where: short stacking energy: -296.505 Base-Backbone interact. energy: -0.994 local terms energy: -364.015517 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -69.196 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -100.257 Dist. restrs. and SS energy: 5.501 (S_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: 35 Temperature: 1.250000 Total energy: -922.815501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.815501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.272543 (E_RNA) where: Base-Base interactions energy: -631.155 where: short stacking energy: -250.487 Base-Backbone interact. energy: 2.314 local terms energy: -297.431106 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -898.496376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.496376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.510566 (E_RNA) where: Base-Base interactions energy: -607.516 where: short stacking energy: -263.899 Base-Backbone interact. energy: -2.036 local terms energy: -291.957879 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -73.553 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -876.467556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.467556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.042989 (E_RNA) where: Base-Base interactions energy: -606.183 where: short stacking energy: -262.592 Base-Backbone interact. energy: -0.834 local terms energy: -280.026114 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -65.450 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1296.261142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.261142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.329833 (E_RNA) where: Base-Base interactions energy: -886.400 where: short stacking energy: -410.100 Base-Backbone interact. energy: -0.877 local terms energy: -412.052185 where: bonds (distance) C4'-P energy: -77.613 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -74.543 flat angles P-C4'-P energy: -62.511 tors. eta vs tors. theta energy: -126.969 Dist. restrs. and SS energy: 3.069 (S_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: 36 Temperature: 0.950000 Total energy: -1240.165437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.165437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.210435 (E_RNA) where: Base-Base interactions energy: -843.247 where: short stacking energy: -380.781 Base-Backbone interact. energy: 0.999 local terms energy: -401.961964 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -68.079 flat angles C4'-P-C4' energy: -87.074 flat angles P-C4'-P energy: -61.403 tors. eta vs tors. theta energy: -121.536 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1200.331149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.331149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.100977 (E_RNA) where: Base-Base interactions energy: -817.479 where: short stacking energy: -381.563 Base-Backbone interact. energy: -0.004 local terms energy: -386.617397 where: bonds (distance) C4'-P energy: -68.174 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -81.656 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -112.910 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1180.213511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.213511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.023490 (E_RNA) where: Base-Base interactions energy: -810.935 where: short stacking energy: -365.653 Base-Backbone interact. energy: -0.562 local terms energy: -378.526417 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -79.166 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -114.860 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1134.514922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.514922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.071930 (E_RNA) where: Base-Base interactions energy: -763.999 where: short stacking energy: -347.745 Base-Backbone interact. energy: -0.981 local terms energy: -379.092267 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -71.688 flat angles C4'-P-C4' energy: -80.446 flat angles P-C4'-P energy: -51.743 tors. eta vs tors. theta energy: -110.391 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1022.027367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.027367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.511962 (E_RNA) where: Base-Base interactions energy: -699.707 where: short stacking energy: -296.025 Base-Backbone interact. energy: -1.315 local terms energy: -323.490131 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -77.408 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1064.926874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.926874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.365536 (E_RNA) where: Base-Base interactions energy: -721.055 where: short stacking energy: -316.312 Base-Backbone interact. energy: -0.061 local terms energy: -349.249409 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -68.356 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -103.812 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -962.780964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.780964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.236240 (E_RNA) where: Base-Base interactions energy: -660.306 where: short stacking energy: -251.834 Base-Backbone interact. energy: 3.868 local terms energy: -307.798242 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -885.074361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.074361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.655803 (E_RNA) where: Base-Base interactions energy: -609.994 where: short stacking energy: -267.507 Base-Backbone interact. energy: 1.957 local terms energy: -284.618468 where: bonds (distance) C4'-P energy: -67.713 bonds (distance) P-C4' energy: -62.847 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 7.581 (S_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: 36 Temperature: 1.350000 Total energy: -862.029542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.029542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.374199 (E_RNA) where: Base-Base interactions energy: -591.361 where: short stacking energy: -236.213 Base-Backbone interact. energy: -0.905 local terms energy: -276.108179 where: bonds (distance) C4'-P energy: -57.456 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1295.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.938752 (E_RNA) where: Base-Base interactions energy: -879.776 where: short stacking energy: -403.562 Base-Backbone interact. energy: 0.673 local terms energy: -419.836331 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -82.332 flat angles C4'-P-C4' energy: -86.569 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -125.420 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1236.370374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.370374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.532630 (E_RNA) where: Base-Base interactions energy: -821.615 where: short stacking energy: -375.315 Base-Backbone interact. energy: -1.016 local terms energy: -419.901785 where: bonds (distance) C4'-P energy: -76.293 bonds (distance) P-C4' energy: -80.767 flat angles C4'-P-C4' energy: -88.060 flat angles P-C4'-P energy: -56.530 tors. eta vs tors. theta energy: -118.252 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1223.626818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.626818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.117264 (E_RNA) where: Base-Base interactions energy: -829.309 where: short stacking energy: -382.918 Base-Backbone interact. energy: -0.504 local terms energy: -398.304575 where: bonds (distance) C4'-P energy: -77.785 bonds (distance) P-C4' energy: -76.153 flat angles C4'-P-C4' energy: -77.578 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -116.382 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1190.354618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.354618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.577583 (E_RNA) where: Base-Base interactions energy: -798.739 where: short stacking energy: -367.451 Base-Backbone interact. energy: -0.171 local terms energy: -397.667216 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -82.936 flat angles P-C4'-P energy: -62.878 tors. eta vs tors. theta energy: -116.647 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1140.327691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.327691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.953508 (E_RNA) where: Base-Base interactions energy: -758.203 where: short stacking energy: -320.940 Base-Backbone interact. energy: -0.699 local terms energy: -388.052224 where: bonds (distance) C4'-P energy: -71.382 bonds (distance) P-C4' energy: -84.359 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -98.979 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1042.914167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.466563 (E_RNA) where: Base-Base interactions energy: -688.084 where: short stacking energy: -301.320 Base-Backbone interact. energy: -0.545 local terms energy: -355.837594 where: bonds (distance) C4'-P energy: -74.900 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -56.912 tors. eta vs tors. theta energy: -86.385 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -995.958581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.958581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.559913 (E_RNA) where: Base-Base interactions energy: -675.493 where: short stacking energy: -298.353 Base-Backbone interact. energy: -0.099 local terms energy: -325.968211 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -76.379 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -989.708260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.708260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.516012 (E_RNA) where: Base-Base interactions energy: -693.060 where: short stacking energy: -284.154 Base-Backbone interact. energy: 1.003 local terms energy: -304.459259 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -84.538 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -910.191457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.191457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.508952 (E_RNA) where: Base-Base interactions energy: -614.495 where: short stacking energy: -280.022 Base-Backbone interact. energy: -0.803 local terms energy: -304.211267 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -73.126 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -915.984392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.984392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.061724 (E_RNA) where: Base-Base interactions energy: -623.570 where: short stacking energy: -259.794 Base-Backbone interact. energy: 2.726 local terms energy: -296.217522 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1321.814070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.814070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.309518 (E_RNA) where: Base-Base interactions energy: -899.042 where: short stacking energy: -411.406 Base-Backbone interact. energy: -2.169 local terms energy: -424.098032 where: bonds (distance) C4'-P energy: -78.617 bonds (distance) P-C4' energy: -71.316 flat angles C4'-P-C4' energy: -91.799 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -121.673 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1281.704502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.704502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.125400 (E_RNA) where: Base-Base interactions energy: -876.986 where: short stacking energy: -400.151 Base-Backbone interact. energy: 0.797 local terms energy: -409.936655 where: bonds (distance) C4'-P energy: -77.924 bonds (distance) P-C4' energy: -77.197 flat angles C4'-P-C4' energy: -78.750 flat angles P-C4'-P energy: -57.735 tors. eta vs tors. theta energy: -118.331 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1200.702105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.702105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.204594 (E_RNA) where: Base-Base interactions energy: -814.071 where: short stacking energy: -363.909 Base-Backbone interact. energy: -0.447 local terms energy: -392.687376 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -68.101 flat angles C4'-P-C4' energy: -83.861 flat angles P-C4'-P energy: -55.901 tors. eta vs tors. theta energy: -117.312 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1167.929299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.929299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.716782 (E_RNA) where: Base-Base interactions energy: -780.529 where: short stacking energy: -347.634 Base-Backbone interact. energy: 1.601 local terms energy: -393.788893 where: bonds (distance) C4'-P energy: -72.609 bonds (distance) P-C4' energy: -73.899 flat angles C4'-P-C4' energy: -83.193 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -110.572 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1124.822064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.822064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.471552 (E_RNA) where: Base-Base interactions energy: -772.427 where: short stacking energy: -343.926 Base-Backbone interact. energy: -0.470 local terms energy: -363.574492 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -108.909 Dist. restrs. and SS energy: 11.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1063.303343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.303343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.438659 (E_RNA) where: Base-Base interactions energy: -706.377 where: short stacking energy: -299.525 Base-Backbone interact. energy: 1.993 local terms energy: -361.054695 where: bonds (distance) C4'-P energy: -72.867 bonds (distance) P-C4' energy: -66.982 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -56.888 tors. eta vs tors. theta energy: -82.696 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1024.735480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.735480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.919369 (E_RNA) where: Base-Base interactions energy: -693.839 where: short stacking energy: -282.240 Base-Backbone interact. energy: -0.763 local terms energy: -334.316835 where: bonds (distance) C4'-P energy: -67.534 bonds (distance) P-C4' energy: -75.385 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -83.071 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1004.077984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.077984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.867575 (E_RNA) where: Base-Base interactions energy: -681.917 where: short stacking energy: -285.349 Base-Backbone interact. energy: -1.696 local terms energy: -328.254779 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -94.693 Dist. restrs. and SS energy: 7.790 (S_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: 38 Temperature: 1.300000 Total energy: -936.314035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.314035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.605937 (E_RNA) where: Base-Base interactions energy: -635.823 where: short stacking energy: -267.481 Base-Backbone interact. energy: 0.793 local terms energy: -307.575703 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -79.292 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -909.348018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.348018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.309479 (E_RNA) where: Base-Base interactions energy: -641.002 where: short stacking energy: -279.106 Base-Backbone interact. energy: -0.414 local terms energy: -273.893129 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -81.414 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1294.847995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.847995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.538247 (E_RNA) where: Base-Base interactions energy: -898.242 where: short stacking energy: -398.755 Base-Backbone interact. energy: -1.040 local terms energy: -399.256282 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -86.975 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -126.576 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1240.412869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.412869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.691509 (E_RNA) where: Base-Base interactions energy: -834.782 where: short stacking energy: -372.063 Base-Backbone interact. energy: -0.366 local terms energy: -409.543544 where: bonds (distance) C4'-P energy: -69.226 bonds (distance) P-C4' energy: -79.345 flat angles C4'-P-C4' energy: -85.969 flat angles P-C4'-P energy: -62.845 tors. eta vs tors. theta energy: -112.159 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1191.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.840335 (E_RNA) where: Base-Base interactions energy: -835.399 where: short stacking energy: -367.213 Base-Backbone interact. energy: -0.866 local terms energy: -363.575489 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -78.366 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -114.860 Dist. restrs. and SS energy: 8.299 (S_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: 39 Temperature: 1.050000 Total energy: -1178.889759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.889759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.886281 (E_RNA) where: Base-Base interactions energy: -818.686 where: short stacking energy: -359.340 Base-Backbone interact. energy: -1.276 local terms energy: -369.924595 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -88.082 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -109.009 Dist. restrs. and SS energy: 10.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1144.829514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.829514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.721858 (E_RNA) where: Base-Base interactions energy: -784.973 where: short stacking energy: -338.250 Base-Backbone interact. energy: -0.391 local terms energy: -362.358220 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -68.153 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -100.016 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1082.535422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.535422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.498777 (E_RNA) where: Base-Base interactions energy: -744.871 where: short stacking energy: -324.742 Base-Backbone interact. energy: -1.031 local terms energy: -343.596628 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -104.485 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -991.384756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.384756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.487582 (E_RNA) where: Base-Base interactions energy: -675.238 where: short stacking energy: -292.775 Base-Backbone interact. energy: -0.469 local terms energy: -319.781254 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -72.809 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -84.365 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -975.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.023854 (E_RNA) where: Base-Base interactions energy: -651.847 where: short stacking energy: -267.672 Base-Backbone interact. energy: -1.022 local terms energy: -330.155077 where: bonds (distance) C4'-P energy: -66.249 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -65.743 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -92.884 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -928.594548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.594548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.079063 (E_RNA) where: Base-Base interactions energy: -628.544 where: short stacking energy: -250.399 Base-Backbone interact. energy: 0.295 local terms energy: -301.830557 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -884.161838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.161838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.343314 (E_RNA) where: Base-Base interactions energy: -613.128 where: short stacking energy: -247.856 Base-Backbone interact. energy: -2.278 local terms energy: -279.937541 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 11.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1293.428564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.428564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.661190 (E_RNA) where: Base-Base interactions energy: -877.647 where: short stacking energy: -389.014 Base-Backbone interact. energy: -0.395 local terms energy: -418.619292 where: bonds (distance) C4'-P energy: -79.911 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -85.704 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -121.716 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1259.220671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.220671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.809319 (E_RNA) where: Base-Base interactions energy: -837.270 where: short stacking energy: -379.797 Base-Backbone interact. energy: 0.278 local terms energy: -425.817772 where: bonds (distance) C4'-P energy: -76.809 bonds (distance) P-C4' energy: -82.535 flat angles C4'-P-C4' energy: -82.654 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -119.763 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1216.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.244452 (E_RNA) where: Base-Base interactions energy: -812.728 where: short stacking energy: -384.137 Base-Backbone interact. energy: -1.499 local terms energy: -412.017719 where: bonds (distance) C4'-P energy: -66.825 bonds (distance) P-C4' energy: -80.633 flat angles C4'-P-C4' energy: -88.089 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -123.813 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1159.993719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.993719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.450020 (E_RNA) where: Base-Base interactions energy: -798.748 where: short stacking energy: -343.367 Base-Backbone interact. energy: -0.827 local terms energy: -369.875505 where: bonds (distance) C4'-P energy: -65.657 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -72.227 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -100.449 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1168.735228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.735228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.805340 (E_RNA) where: Base-Base interactions energy: -807.443 where: short stacking energy: -352.745 Base-Backbone interact. energy: -1.057 local terms energy: -363.305106 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -76.544 flat angles C4'-P-C4' energy: -74.738 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -100.076 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1082.647227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.647227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.154837 (E_RNA) where: Base-Base interactions energy: -734.280 where: short stacking energy: -313.324 Base-Backbone interact. energy: -0.461 local terms energy: -352.413926 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -78.748 flat angles C4'-P-C4' energy: -72.175 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -89.319 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1058.369270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.369270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.433224 (E_RNA) where: Base-Base interactions energy: -723.785 where: short stacking energy: -322.125 Base-Backbone interact. energy: -1.933 local terms energy: -339.714949 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -73.985 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -98.856 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -962.302859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.302859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.788944 (E_RNA) where: Base-Base interactions energy: -634.272 where: short stacking energy: -254.798 Base-Backbone interact. energy: 1.749 local terms energy: -331.266763 where: bonds (distance) C4'-P energy: -71.129 bonds (distance) P-C4' energy: -77.434 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -925.868787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.868787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.025293 (E_RNA) where: Base-Base interactions energy: -617.946 where: short stacking energy: -259.542 Base-Backbone interact. energy: -0.827 local terms energy: -309.251813 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -62.310 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -78.730 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -816.186381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.186381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.394293 (E_RNA) where: Base-Base interactions energy: -568.567 where: short stacking energy: -228.382 Base-Backbone interact. energy: 1.602 local terms energy: -256.429483 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -72.073 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1292.366893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.366893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.549017 (E_RNA) where: Base-Base interactions energy: -888.572 where: short stacking energy: -409.812 Base-Backbone interact. energy: 0.402 local terms energy: -407.379251 where: bonds (distance) C4'-P energy: -69.541 bonds (distance) P-C4' energy: -85.045 flat angles C4'-P-C4' energy: -79.772 flat angles P-C4'-P energy: -55.056 tors. eta vs tors. theta energy: -117.966 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1243.333782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.333782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.169239 (E_RNA) where: Base-Base interactions energy: -849.233 where: short stacking energy: -378.713 Base-Backbone interact. energy: -1.289 local terms energy: -400.647156 where: bonds (distance) C4'-P energy: -63.687 bonds (distance) P-C4' energy: -75.179 flat angles C4'-P-C4' energy: -90.927 flat angles P-C4'-P energy: -58.906 tors. eta vs tors. theta energy: -111.949 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1216.286067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.286067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.129367 (E_RNA) where: Base-Base interactions energy: -832.709 where: short stacking energy: -363.541 Base-Backbone interact. energy: 0.785 local terms energy: -389.204927 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -67.874 flat angles C4'-P-C4' energy: -81.899 flat angles P-C4'-P energy: -53.866 tors. eta vs tors. theta energy: -117.673 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1192.320602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.320602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.086916 (E_RNA) where: Base-Base interactions energy: -815.104 where: short stacking energy: -370.667 Base-Backbone interact. energy: -1.296 local terms energy: -384.686130 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -81.862 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -114.003 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1138.279419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.279419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.259067 (E_RNA) where: Base-Base interactions energy: -767.521 where: short stacking energy: -340.034 Base-Backbone interact. energy: -0.246 local terms energy: -375.491799 where: bonds (distance) C4'-P energy: -69.171 bonds (distance) P-C4' energy: -78.274 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -102.232 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1111.198216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.198216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.803754 (E_RNA) where: Base-Base interactions energy: -769.663 where: short stacking energy: -326.484 Base-Backbone interact. energy: -1.271 local terms energy: -343.869433 where: bonds (distance) C4'-P energy: -61.355 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -94.613 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1059.002105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.002105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.660137 (E_RNA) where: Base-Base interactions energy: -727.970 where: short stacking energy: -315.900 Base-Backbone interact. energy: -0.579 local terms energy: -335.110864 where: bonds (distance) C4'-P energy: -72.355 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -69.755 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -99.246 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -988.105540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.105540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.673599 (E_RNA) where: Base-Base interactions energy: -666.460 where: short stacking energy: -291.719 Base-Backbone interact. energy: 0.632 local terms energy: -325.844919 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -86.067 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -932.648805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.648805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.816425 (E_RNA) where: Base-Base interactions energy: -627.599 where: short stacking energy: -270.984 Base-Backbone interact. energy: 1.156 local terms energy: -310.373527 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -78.397 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -823.448348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.448348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.828228 (E_RNA) where: Base-Base interactions energy: -535.078 where: short stacking energy: -207.297 Base-Backbone interact. energy: -0.310 local terms energy: -300.440432 where: bonds (distance) C4'-P energy: -71.138 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1284.951559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.951559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.000015 (E_RNA) where: Base-Base interactions energy: -884.892 where: short stacking energy: -399.198 Base-Backbone interact. energy: -0.894 local terms energy: -403.214231 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -78.204 flat angles P-C4'-P energy: -65.452 tors. eta vs tors. theta energy: -124.247 Dist. restrs. and SS energy: 4.048 (S_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: 42 Temperature: 0.950000 Total energy: -1221.455783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.455783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.941913 (E_RNA) where: Base-Base interactions energy: -829.430 where: short stacking energy: -373.975 Base-Backbone interact. energy: -1.699 local terms energy: -398.812650 where: bonds (distance) C4'-P energy: -69.439 bonds (distance) P-C4' energy: -72.975 flat angles C4'-P-C4' energy: -81.394 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -110.389 Dist. restrs. and SS energy: 8.486 (S_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: 42 Temperature: 1.000000 Total energy: -1223.157279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.157279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.355700 (E_RNA) where: Base-Base interactions energy: -835.731 where: short stacking energy: -370.979 Base-Backbone interact. energy: -0.660 local terms energy: -390.965526 where: bonds (distance) C4'-P energy: -72.038 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -84.144 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -106.367 Dist. restrs. and SS energy: 4.198 (S_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: -1175.129167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.129167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.471997 (E_RNA) where: Base-Base interactions energy: -803.784 where: short stacking energy: -340.130 Base-Backbone interact. energy: -0.970 local terms energy: -379.717133 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -68.792 flat angles C4'-P-C4' energy: -86.279 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -109.312 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1134.374480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.374480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.062984 (E_RNA) where: Base-Base interactions energy: -767.992 where: short stacking energy: -337.641 Base-Backbone interact. energy: 0.261 local terms energy: -370.332261 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -77.746 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -110.086 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1098.395670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.395670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.556159 (E_RNA) where: Base-Base interactions energy: -752.667 where: short stacking energy: -341.720 Base-Backbone interact. energy: 1.856 local terms energy: -351.744854 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -80.561 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -101.336 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1024.506863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.506863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.088564 (E_RNA) where: Base-Base interactions energy: -704.187 where: short stacking energy: -297.794 Base-Backbone interact. energy: 2.516 local terms energy: -331.417615 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -101.094 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -958.323275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.323275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.634141 (E_RNA) where: Base-Base interactions energy: -636.358 where: short stacking energy: -278.154 Base-Backbone interact. energy: -0.153 local terms energy: -327.123399 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -83.250 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -945.891761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.891761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.925768 (E_RNA) where: Base-Base interactions energy: -637.679 where: short stacking energy: -278.155 Base-Backbone interact. energy: 2.893 local terms energy: -313.140020 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -88.100 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -843.418309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.418309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.785521 (E_RNA) where: Base-Base interactions energy: -579.280 where: short stacking energy: -229.458 Base-Backbone interact. energy: 3.691 local terms energy: -272.196976 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -64.963 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1297.673661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.248541 (E_RNA) where: Base-Base interactions energy: -874.399 where: short stacking energy: -393.431 Base-Backbone interact. energy: -1.059 local terms energy: -425.790835 where: bonds (distance) C4'-P energy: -75.544 bonds (distance) P-C4' energy: -79.609 flat angles C4'-P-C4' energy: -85.929 flat angles P-C4'-P energy: -61.172 tors. eta vs tors. theta energy: -123.537 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1231.544195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.544195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.122574 (E_RNA) where: Base-Base interactions energy: -845.303 where: short stacking energy: -369.990 Base-Backbone interact. energy: -0.066 local terms energy: -390.754348 where: bonds (distance) C4'-P energy: -70.507 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -82.001 flat angles P-C4'-P energy: -61.278 tors. eta vs tors. theta energy: -115.005 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1220.911511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.911511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.608581 (E_RNA) where: Base-Base interactions energy: -834.719 where: short stacking energy: -368.620 Base-Backbone interact. energy: 2.956 local terms energy: -394.846165 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -78.140 flat angles C4'-P-C4' energy: -81.164 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -114.545 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1210.042021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.042021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.030874 (E_RNA) where: Base-Base interactions energy: -813.484 where: short stacking energy: -354.037 Base-Backbone interact. energy: -0.879 local terms energy: -402.668512 where: bonds (distance) C4'-P energy: -72.329 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -120.571 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1133.154078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.154078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.391445 (E_RNA) where: Base-Base interactions energy: -775.932 where: short stacking energy: -332.683 Base-Backbone interact. energy: 0.558 local terms energy: -364.017176 where: bonds (distance) C4'-P energy: -73.599 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -76.909 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -97.850 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1047.714217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.714217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.343152 (E_RNA) where: Base-Base interactions energy: -707.476 where: short stacking energy: -312.516 Base-Backbone interact. energy: -0.781 local terms energy: -346.086301 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -61.346 flat angles C4'-P-C4' energy: -70.869 flat angles P-C4'-P energy: -57.041 tors. eta vs tors. theta energy: -96.083 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1067.066618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.066618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.395402 (E_RNA) where: Base-Base interactions energy: -726.379 where: short stacking energy: -316.478 Base-Backbone interact. energy: -1.972 local terms energy: -344.044408 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -74.019 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -98.514 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -964.530320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.530320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.576842 (E_RNA) where: Base-Base interactions energy: -627.417 where: short stacking energy: -244.070 Base-Backbone interact. energy: -0.475 local terms energy: -338.684560 where: bonds (distance) C4'-P energy: -68.368 bonds (distance) P-C4' energy: -72.851 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -80.739 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -908.022279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.022279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.448858 (E_RNA) where: Base-Base interactions energy: -597.299 where: short stacking energy: -251.709 Base-Backbone interact. energy: -1.734 local terms energy: -311.415145 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -900.021285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.021285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.110507 (E_RNA) where: Base-Base interactions energy: -614.829 where: short stacking energy: -271.600 Base-Backbone interact. energy: 2.550 local terms energy: -303.830770 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -78.889 Dist. restrs. and SS energy: 16.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1299.326465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.326465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.784323 (E_RNA) where: Base-Base interactions energy: -861.762 where: short stacking energy: -375.171 Base-Backbone interact. energy: 0.753 local terms energy: -441.775407 where: bonds (distance) C4'-P energy: -78.872 bonds (distance) P-C4' energy: -74.088 flat angles C4'-P-C4' energy: -87.931 flat angles P-C4'-P energy: -70.490 tors. eta vs tors. theta energy: -130.394 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1230.689904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.689904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.546616 (E_RNA) where: Base-Base interactions energy: -850.369 where: short stacking energy: -376.767 Base-Backbone interact. energy: -0.326 local terms energy: -384.851736 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -88.547 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -111.790 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1228.096879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.096879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.028799 (E_RNA) where: Base-Base interactions energy: -845.240 where: short stacking energy: -372.167 Base-Backbone interact. energy: -1.465 local terms energy: -389.323332 where: bonds (distance) C4'-P energy: -64.031 bonds (distance) P-C4' energy: -71.726 flat angles C4'-P-C4' energy: -81.482 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -116.082 Dist. restrs. and SS energy: 7.932 (S_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: 44 Temperature: 1.050000 Total energy: -1163.045348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.045348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.831593 (E_RNA) where: Base-Base interactions energy: -778.621 where: short stacking energy: -332.461 Base-Backbone interact. energy: -1.075 local terms energy: -390.135491 where: bonds (distance) C4'-P energy: -69.948 bonds (distance) P-C4' energy: -77.999 flat angles C4'-P-C4' energy: -81.826 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -108.749 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1141.078601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.078601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.840030 (E_RNA) where: Base-Base interactions energy: -789.445 where: short stacking energy: -343.102 Base-Backbone interact. energy: -0.068 local terms energy: -359.326679 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -74.201 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -99.773 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1077.065809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.065809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.066183 (E_RNA) where: Base-Base interactions energy: -737.339 where: short stacking energy: -323.613 Base-Backbone interact. energy: -0.339 local terms energy: -346.388590 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -50.367 tors. eta vs tors. theta energy: -95.099 Dist. restrs. and SS energy: 7.000 (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: 44 Temperature: 1.200000 Total energy: -1073.391549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.391549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.619051 (E_RNA) where: Base-Base interactions energy: -737.830 where: short stacking energy: -334.248 Base-Backbone interact. energy: 0.529 local terms energy: -340.317924 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -69.509 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -99.506 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1013.189589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.189589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.748790 (E_RNA) where: Base-Base interactions energy: -702.284 where: short stacking energy: -295.286 Base-Backbone interact. energy: 0.755 local terms energy: -316.219300 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -83.110 Dist. restrs. and SS energy: 4.559 (S_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: 44 Temperature: 1.300000 Total energy: -953.453326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.453326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.826623 (E_RNA) where: Base-Base interactions energy: -628.152 where: short stacking energy: -282.994 Base-Backbone interact. energy: -2.756 local terms energy: -323.918753 where: bonds (distance) C4'-P energy: -70.369 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -83.323 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -927.305509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.305509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.561521 (E_RNA) where: Base-Base interactions energy: -665.451 where: short stacking energy: -277.027 Base-Backbone interact. energy: 3.204 local terms energy: -275.314597 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -72.297 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1292.657357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.657357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.350600 (E_RNA) where: Base-Base interactions energy: -883.067 where: short stacking energy: -387.812 Base-Backbone interact. energy: 0.229 local terms energy: -413.511857 where: bonds (distance) C4'-P energy: -79.354 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -87.207 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -115.520 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1235.503973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.503973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.250315 (E_RNA) where: Base-Base interactions energy: -825.511 where: short stacking energy: -364.818 Base-Backbone interact. energy: 0.464 local terms energy: -418.203406 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -82.731 flat angles C4'-P-C4' energy: -86.968 flat angles P-C4'-P energy: -63.144 tors. eta vs tors. theta energy: -117.941 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1220.811971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.811971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.888060 (E_RNA) where: Base-Base interactions energy: -831.752 where: short stacking energy: -369.568 Base-Backbone interact. energy: -1.546 local terms energy: -392.590690 where: bonds (distance) C4'-P energy: -75.651 bonds (distance) P-C4' energy: -77.619 flat angles C4'-P-C4' energy: -85.930 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -112.905 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1179.463146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.463146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.064532 (E_RNA) where: Base-Base interactions energy: -798.693 where: short stacking energy: -350.066 Base-Backbone interact. energy: -0.354 local terms energy: -390.017364 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -85.714 flat angles P-C4'-P energy: -56.228 tors. eta vs tors. theta energy: -112.251 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1148.058299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.058299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.042110 (E_RNA) where: Base-Base interactions energy: -797.345 where: short stacking energy: -354.686 Base-Backbone interact. energy: -0.628 local terms energy: -359.069572 where: bonds (distance) C4'-P energy: -73.244 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -78.864 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -111.022 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1042.752144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.752144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.088879 (E_RNA) where: Base-Base interactions energy: -740.767 where: short stacking energy: -332.802 Base-Backbone interact. energy: -2.071 local terms energy: -310.250498 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -71.471 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -93.683 Dist. restrs. and SS energy: 10.337 (S_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: 45 Temperature: 1.200000 Total energy: -1046.488137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.488137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.821459 (E_RNA) where: Base-Base interactions energy: -727.275 where: short stacking energy: -303.373 Base-Backbone interact. energy: 1.107 local terms energy: -323.652990 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -84.144 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1043.774535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.774535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.307754 (E_RNA) where: Base-Base interactions energy: -722.558 where: short stacking energy: -320.041 Base-Backbone interact. energy: -0.635 local terms energy: -327.114177 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -70.061 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -97.207 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -925.264500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.264500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.283565 (E_RNA) where: Base-Base interactions energy: -606.806 where: short stacking energy: -237.379 Base-Backbone interact. energy: -0.279 local terms energy: -322.198153 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -70.354 flat angles C4'-P-C4' energy: -70.965 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -890.109711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.109711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.592403 (E_RNA) where: Base-Base interactions energy: -599.382 where: short stacking energy: -253.068 Base-Backbone interact. energy: 0.789 local terms energy: -298.999829 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1282.269892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.269892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.110071 (E_RNA) where: Base-Base interactions energy: -873.255 where: short stacking energy: -370.861 Base-Backbone interact. energy: -1.278 local terms energy: -411.577691 where: bonds (distance) C4'-P energy: -78.298 bonds (distance) P-C4' energy: -78.646 flat angles C4'-P-C4' energy: -81.610 flat angles P-C4'-P energy: -57.387 tors. eta vs tors. theta energy: -115.638 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1242.140161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.140161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.710493 (E_RNA) where: Base-Base interactions energy: -843.750 where: short stacking energy: -383.210 Base-Backbone interact. energy: -0.102 local terms energy: -407.858217 where: bonds (distance) C4'-P energy: -76.365 bonds (distance) P-C4' energy: -70.419 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -58.790 tors. eta vs tors. theta energy: -121.552 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1215.047938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.047938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.201667 (E_RNA) where: Base-Base interactions energy: -831.946 where: short stacking energy: -379.132 Base-Backbone interact. energy: 0.230 local terms energy: -389.485405 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -72.092 flat angles C4'-P-C4' energy: -82.964 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -118.546 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1140.025079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.025079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.695491 (E_RNA) where: Base-Base interactions energy: -766.188 where: short stacking energy: -334.668 Base-Backbone interact. energy: -0.578 local terms energy: -380.929577 where: bonds (distance) C4'-P energy: -71.186 bonds (distance) P-C4' energy: -67.807 flat angles C4'-P-C4' energy: -83.094 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -103.363 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1131.042535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.042535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.532836 (E_RNA) where: Base-Base interactions energy: -773.236 where: short stacking energy: -341.439 Base-Backbone interact. energy: -2.434 local terms energy: -361.862129 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -72.447 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -102.104 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1091.625403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.625403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.330821 (E_RNA) where: Base-Base interactions energy: -743.054 where: short stacking energy: -327.393 Base-Backbone interact. energy: -1.254 local terms energy: -353.023248 where: bonds (distance) C4'-P energy: -60.308 bonds (distance) P-C4' energy: -69.618 flat angles C4'-P-C4' energy: -77.872 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -102.984 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1023.758292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.758292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.403596 (E_RNA) where: Base-Base interactions energy: -678.693 where: short stacking energy: -305.835 Base-Backbone interact. energy: -0.637 local terms energy: -349.074241 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -85.550 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -92.523 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1007.392808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.392808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.545975 (E_RNA) where: Base-Base interactions energy: -695.696 where: short stacking energy: -289.973 Base-Backbone interact. energy: -0.372 local terms energy: -319.477142 where: bonds (distance) C4'-P energy: -62.899 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -85.614 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -930.430212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.430212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.274601 (E_RNA) where: Base-Base interactions energy: -607.164 where: short stacking energy: -272.346 Base-Backbone interact. energy: 1.997 local terms energy: -328.107824 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -60.999 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -882.339818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.339818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.328034 (E_RNA) where: Base-Base interactions energy: -605.445 where: short stacking energy: -260.296 Base-Backbone interact. energy: -0.124 local terms energy: -284.759471 where: bonds (distance) C4'-P energy: -69.450 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 7.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1283.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.538981 (E_RNA) where: Base-Base interactions energy: -883.468 where: short stacking energy: -384.957 Base-Backbone interact. energy: -1.595 local terms energy: -403.476750 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -76.066 flat angles C4'-P-C4' energy: -87.282 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -118.564 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1248.220328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.220328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.663118 (E_RNA) where: Base-Base interactions energy: -831.655 where: short stacking energy: -382.736 Base-Backbone interact. energy: -1.465 local terms energy: -422.543004 where: bonds (distance) C4'-P energy: -72.394 bonds (distance) P-C4' energy: -79.868 flat angles C4'-P-C4' energy: -90.161 flat angles P-C4'-P energy: -62.646 tors. eta vs tors. theta energy: -117.473 Dist. restrs. and SS energy: 7.443 (S_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: -1226.424337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.424337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.485855 (E_RNA) where: Base-Base interactions energy: -835.452 where: short stacking energy: -362.754 Base-Backbone interact. energy: 0.127 local terms energy: -398.161471 where: bonds (distance) C4'-P energy: -82.784 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -80.435 flat angles P-C4'-P energy: -55.444 tors. eta vs tors. theta energy: -117.498 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1159.912612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.912612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.732967 (E_RNA) where: Base-Base interactions energy: -791.613 where: short stacking energy: -354.293 Base-Backbone interact. energy: -0.795 local terms energy: -379.324897 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -81.283 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -109.910 Dist. restrs. and SS energy: 11.820 (S_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: 47 Temperature: 1.100000 Total energy: -1115.918998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.918998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.084233 (E_RNA) where: Base-Base interactions energy: -752.042 where: short stacking energy: -318.874 Base-Backbone interact. energy: -0.812 local terms energy: -370.230966 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -72.409 flat angles C4'-P-C4' energy: -77.290 flat angles P-C4'-P energy: -57.826 tors. eta vs tors. theta energy: -95.145 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1056.135522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.135522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.837961 (E_RNA) where: Base-Base interactions energy: -725.633 where: short stacking energy: -310.759 Base-Backbone interact. energy: -0.999 local terms energy: -334.205231 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -95.738 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1047.743830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.743830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.980097 (E_RNA) where: Base-Base interactions energy: -697.060 where: short stacking energy: -289.795 Base-Backbone interact. energy: -0.526 local terms energy: -351.393461 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -81.709 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -101.738 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1009.119166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.119166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.203424 (E_RNA) where: Base-Base interactions energy: -676.354 where: short stacking energy: -298.017 Base-Backbone interact. energy: -1.367 local terms energy: -333.482349 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -61.951 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -88.357 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -905.840049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.840049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.351158 (E_RNA) where: Base-Base interactions energy: -591.199 where: short stacking energy: -262.327 Base-Backbone interact. energy: -1.343 local terms energy: -317.809621 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -74.982 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -961.062157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.062157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.059341 (E_RNA) where: Base-Base interactions energy: -666.075 where: short stacking energy: -275.965 Base-Backbone interact. energy: -0.509 local terms energy: -303.475469 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -80.382 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1269.883857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.883857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.447217 (E_RNA) where: Base-Base interactions energy: -872.889 where: short stacking energy: -394.663 Base-Backbone interact. energy: 0.279 local terms energy: -406.837311 where: bonds (distance) C4'-P energy: -72.784 bonds (distance) P-C4' energy: -74.853 flat angles C4'-P-C4' energy: -83.992 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -118.365 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1256.007824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.007824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.401901 (E_RNA) where: Base-Base interactions energy: -861.063 where: short stacking energy: -364.658 Base-Backbone interact. energy: 0.049 local terms energy: -398.387319 where: bonds (distance) C4'-P energy: -69.827 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -84.558 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -111.315 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1234.211222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.211222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.051849 (E_RNA) where: Base-Base interactions energy: -854.545 where: short stacking energy: -382.802 Base-Backbone interact. energy: 2.251 local terms energy: -388.757725 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -76.220 flat angles C4'-P-C4' energy: -72.500 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -116.207 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1182.923938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.923938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.776531 (E_RNA) where: Base-Base interactions energy: -802.561 where: short stacking energy: -353.905 Base-Backbone interact. energy: 0.573 local terms energy: -389.788781 where: bonds (distance) C4'-P energy: -72.318 bonds (distance) P-C4' energy: -83.842 flat angles C4'-P-C4' energy: -76.258 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -101.982 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1118.280840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.280840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.456367 (E_RNA) where: Base-Base interactions energy: -777.986 where: short stacking energy: -324.668 Base-Backbone interact. energy: -1.692 local terms energy: -344.778448 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -67.776 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -95.416 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1096.560292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.560292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.999129 (E_RNA) where: Base-Base interactions energy: -747.701 where: short stacking energy: -330.255 Base-Backbone interact. energy: -0.998 local terms energy: -357.300262 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -84.179 flat angles P-C4'-P energy: -49.089 tors. eta vs tors. theta energy: -103.074 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1007.538988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.538988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.041576 (E_RNA) where: Base-Base interactions energy: -673.255 where: short stacking energy: -299.066 Base-Backbone interact. energy: -0.794 local terms energy: -335.992829 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -74.188 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -979.056430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.056430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.114755 (E_RNA) where: Base-Base interactions energy: -660.810 where: short stacking energy: -293.144 Base-Backbone interact. energy: -0.571 local terms energy: -320.733598 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -66.456 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -87.355 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -945.131018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.131018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.600980 (E_RNA) where: Base-Base interactions energy: -639.636 where: short stacking energy: -268.855 Base-Backbone interact. energy: -1.834 local terms energy: -312.131545 where: bonds (distance) C4'-P energy: -69.117 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -894.276719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.276719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.809300 (E_RNA) where: Base-Base interactions energy: -600.331 where: short stacking energy: -247.886 Base-Backbone interact. energy: 1.628 local terms energy: -301.105865 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1269.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.246523 (E_RNA) where: Base-Base interactions energy: -857.284 where: short stacking energy: -394.973 Base-Backbone interact. energy: 0.600 local terms energy: -421.562163 where: bonds (distance) C4'-P energy: -81.011 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -90.874 flat angles P-C4'-P energy: -59.637 tors. eta vs tors. theta energy: -122.280 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1253.300537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.300537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.218152 (E_RNA) where: Base-Base interactions energy: -862.957 where: short stacking energy: -379.205 Base-Backbone interact. energy: -1.567 local terms energy: -392.694414 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -79.796 flat angles C4'-P-C4' energy: -82.911 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -112.029 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1253.873252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.873252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.882975 (E_RNA) where: Base-Base interactions energy: -865.792 where: short stacking energy: -381.312 Base-Backbone interact. energy: -1.255 local terms energy: -391.835292 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -73.038 flat angles C4'-P-C4' energy: -83.734 flat angles P-C4'-P energy: -67.529 tors. eta vs tors. theta energy: -107.645 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1192.672623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.672623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.890248 (E_RNA) where: Base-Base interactions energy: -796.362 where: short stacking energy: -363.387 Base-Backbone interact. energy: 0.440 local terms energy: -404.968205 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -82.509 flat angles C4'-P-C4' energy: -86.749 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -119.006 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1126.162189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.162189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.959449 (E_RNA) where: Base-Base interactions energy: -768.513 where: short stacking energy: -343.287 Base-Backbone interact. energy: -1.523 local terms energy: -363.923058 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -47.791 tors. eta vs tors. theta energy: -103.512 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1114.366266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.366266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.363040 (E_RNA) where: Base-Base interactions energy: -751.352 where: short stacking energy: -330.549 Base-Backbone interact. energy: -0.319 local terms energy: -370.691325 where: bonds (distance) C4'-P energy: -64.403 bonds (distance) P-C4' energy: -69.035 flat angles C4'-P-C4' energy: -73.964 flat angles P-C4'-P energy: -57.411 tors. eta vs tors. theta energy: -105.879 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -984.854155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.854155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.370357 (E_RNA) where: Base-Base interactions energy: -644.378 where: short stacking energy: -272.396 Base-Backbone interact. energy: 0.546 local terms energy: -342.538050 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -72.945 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -92.960 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -998.169176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.169176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.059780 (E_RNA) where: Base-Base interactions energy: -678.419 where: short stacking energy: -273.804 Base-Backbone interact. energy: -1.467 local terms energy: -329.173485 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -90.153 Dist. restrs. and SS energy: 10.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -948.308014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.308014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.098342 (E_RNA) where: Base-Base interactions energy: -656.852 where: short stacking energy: -272.350 Base-Backbone interact. energy: 0.325 local terms energy: -292.571048 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -858.888094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.888094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.442411 (E_RNA) where: Base-Base interactions energy: -587.319 where: short stacking energy: -236.233 Base-Backbone interact. energy: -0.400 local terms energy: -275.723467 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1282.482872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.482872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.928662 (E_RNA) where: Base-Base interactions energy: -870.228 where: short stacking energy: -384.167 Base-Backbone interact. energy: -1.201 local terms energy: -415.499902 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -87.006 flat angles C4'-P-C4' energy: -83.291 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -114.042 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1211.043734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.043734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.335829 (E_RNA) where: Base-Base interactions energy: -806.139 where: short stacking energy: -361.312 Base-Backbone interact. energy: 0.286 local terms energy: -413.482899 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -84.259 flat angles P-C4'-P energy: -67.280 tors. eta vs tors. theta energy: -113.911 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1241.302147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.302147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.689003 (E_RNA) where: Base-Base interactions energy: -866.551 where: short stacking energy: -376.195 Base-Backbone interact. energy: -1.475 local terms energy: -377.662426 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -77.797 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -115.271 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1160.764157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.764157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.724094 (E_RNA) where: Base-Base interactions energy: -791.767 where: short stacking energy: -350.375 Base-Backbone interact. energy: -0.417 local terms energy: -378.539331 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -78.964 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -107.474 Dist. restrs. and SS energy: 9.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1146.409614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.409614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.481094 (E_RNA) where: Base-Base interactions energy: -807.388 where: short stacking energy: -350.948 Base-Backbone interact. energy: 0.624 local terms energy: -346.717731 where: bonds (distance) C4'-P energy: -66.621 bonds (distance) P-C4' energy: -66.331 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -107.253 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1118.601867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.601867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.474619 (E_RNA) where: Base-Base interactions energy: -767.629 where: short stacking energy: -326.279 Base-Backbone interact. energy: -1.566 local terms energy: -356.279671 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -71.244 flat angles C4'-P-C4' energy: -84.774 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -95.950 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1008.241893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.241893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.014981 (E_RNA) where: Base-Base interactions energy: -711.813 where: short stacking energy: -298.170 Base-Backbone interact. energy: 4.626 local terms energy: -303.827462 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -85.201 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -958.311106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.311106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.319641 (E_RNA) where: Base-Base interactions energy: -662.984 where: short stacking energy: -284.266 Base-Backbone interact. energy: -1.694 local terms energy: -300.641276 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -941.474194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.474194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.871851 (E_RNA) where: Base-Base interactions energy: -639.152 where: short stacking energy: -250.303 Base-Backbone interact. energy: 4.573 local terms energy: -308.293357 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -74.681 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -872.161294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.161294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.190339 (E_RNA) where: Base-Base interactions energy: -615.047 where: short stacking energy: -274.661 Base-Backbone interact. energy: -1.072 local terms energy: -260.071292 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1285.605608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.928948 (E_RNA) where: Base-Base interactions energy: -871.108 where: short stacking energy: -378.608 Base-Backbone interact. energy: -1.704 local terms energy: -417.117529 where: bonds (distance) C4'-P energy: -80.610 bonds (distance) P-C4' energy: -71.614 flat angles C4'-P-C4' energy: -88.269 flat angles P-C4'-P energy: -62.431 tors. eta vs tors. theta energy: -114.193 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1237.150540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.150540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.239544 (E_RNA) where: Base-Base interactions energy: -831.111 where: short stacking energy: -366.513 Base-Backbone interact. energy: -0.715 local terms energy: -412.412925 where: bonds (distance) C4'-P energy: -73.514 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -60.432 tors. eta vs tors. theta energy: -116.995 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1270.488972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.488972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.573083 (E_RNA) where: Base-Base interactions energy: -857.952 where: short stacking energy: -373.121 Base-Backbone interact. energy: -1.758 local terms energy: -415.862617 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -81.530 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -60.460 tors. eta vs tors. theta energy: -120.635 Dist. restrs. and SS energy: 5.084 (S_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: 51 Temperature: 1.050000 Total energy: -1156.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.246330 (E_RNA) where: Base-Base interactions energy: -798.273 where: short stacking energy: -350.546 Base-Backbone interact. energy: -0.149 local terms energy: -362.824566 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -84.092 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -99.199 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1151.234923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.234923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.333587 (E_RNA) where: Base-Base interactions energy: -799.709 where: short stacking energy: -341.691 Base-Backbone interact. energy: -0.774 local terms energy: -356.851144 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -53.040 tors. eta vs tors. theta energy: -102.341 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1118.407893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.407893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.932568 (E_RNA) where: Base-Base interactions energy: -777.384 where: short stacking energy: -315.337 Base-Backbone interact. energy: -0.763 local terms energy: -347.785520 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -72.610 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -98.387 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1034.896789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.896789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.634144 (E_RNA) where: Base-Base interactions energy: -698.853 where: short stacking energy: -302.478 Base-Backbone interact. energy: 1.406 local terms energy: -341.187387 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -98.630 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -970.890116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.890116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.185254 (E_RNA) where: Base-Base interactions energy: -668.585 where: short stacking energy: -296.118 Base-Backbone interact. energy: 0.085 local terms energy: -310.685476 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -70.436 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -951.671970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.671970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.058192 (E_RNA) where: Base-Base interactions energy: -637.251 where: short stacking energy: -277.303 Base-Backbone interact. energy: 3.044 local terms energy: -319.851346 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -84.688 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -903.334879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.334879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.744641 (E_RNA) where: Base-Base interactions energy: -605.435 where: short stacking energy: -265.364 Base-Backbone interact. energy: -1.675 local terms energy: -299.634386 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -77.389 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1282.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.865347 (E_RNA) where: Base-Base interactions energy: -883.627 where: short stacking energy: -370.214 Base-Backbone interact. energy: 1.538 local terms energy: -404.775856 where: bonds (distance) C4'-P energy: -81.157 bonds (distance) P-C4' energy: -71.029 flat angles C4'-P-C4' energy: -91.543 flat angles P-C4'-P energy: -54.067 tors. eta vs tors. theta energy: -106.980 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1237.615257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.615257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.696643 (E_RNA) where: Base-Base interactions energy: -868.006 where: short stacking energy: -370.769 Base-Backbone interact. energy: -0.775 local terms energy: -378.915404 where: bonds (distance) C4'-P energy: -67.246 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -82.568 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -107.829 Dist. restrs. and SS energy: 10.081 (S_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: 52 Temperature: 1.000000 Total energy: -1229.034253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.034253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.107344 (E_RNA) where: Base-Base interactions energy: -825.700 where: short stacking energy: -366.851 Base-Backbone interact. energy: -1.851 local terms energy: -407.556223 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -79.792 flat angles C4'-P-C4' energy: -87.605 flat angles P-C4'-P energy: -53.496 tors. eta vs tors. theta energy: -115.780 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1174.732512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.732512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.269138 (E_RNA) where: Base-Base interactions energy: -806.836 where: short stacking energy: -348.841 Base-Backbone interact. energy: -1.128 local terms energy: -377.305856 where: bonds (distance) C4'-P energy: -66.765 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -87.393 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -104.780 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1120.692030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.692030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.902859 (E_RNA) where: Base-Base interactions energy: -753.338 where: short stacking energy: -334.943 Base-Backbone interact. energy: -1.070 local terms energy: -372.494852 where: bonds (distance) C4'-P energy: -66.280 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -82.528 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -99.147 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1123.479315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.479315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.442943 (E_RNA) where: Base-Base interactions energy: -764.037 where: short stacking energy: -338.293 Base-Backbone interact. energy: -1.223 local terms energy: -366.183248 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -101.968 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1022.906109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.906109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.850575 (E_RNA) where: Base-Base interactions energy: -701.994 where: short stacking energy: -300.076 Base-Backbone interact. energy: -0.889 local terms energy: -323.967833 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -82.475 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -81.258 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -943.106958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.106958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.787954 (E_RNA) where: Base-Base interactions energy: -636.975 where: short stacking energy: -267.174 Base-Backbone interact. energy: -0.429 local terms energy: -313.383839 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -78.336 Dist. restrs. and SS energy: 7.681 (S_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: 52 Temperature: 1.300000 Total energy: -935.250754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.250754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.045025 (E_RNA) where: Base-Base interactions energy: -639.308 where: short stacking energy: -268.572 Base-Backbone interact. energy: 1.038 local terms energy: -298.774536 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -910.690952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.690952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.420538 (E_RNA) where: Base-Base interactions energy: -639.460 where: short stacking energy: -283.589 Base-Backbone interact. energy: -1.937 local terms energy: -271.024341 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -80.005 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1298.294188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.294188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.027673 (E_RNA) where: Base-Base interactions energy: -877.698 where: short stacking energy: -388.283 Base-Backbone interact. energy: -0.296 local terms energy: -423.033136 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -85.056 flat angles C4'-P-C4' energy: -87.806 flat angles P-C4'-P energy: -65.920 tors. eta vs tors. theta energy: -114.163 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1241.355405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.355405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.977069 (E_RNA) where: Base-Base interactions energy: -844.793 where: short stacking energy: -372.262 Base-Backbone interact. energy: -1.247 local terms energy: -401.937603 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -77.136 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -60.619 tors. eta vs tors. theta energy: -112.835 Dist. restrs. and SS energy: 6.622 (S_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: 53 Temperature: 1.000000 Total energy: -1220.555682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.555682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.110562 (E_RNA) where: Base-Base interactions energy: -830.868 where: short stacking energy: -380.362 Base-Backbone interact. energy: -0.930 local terms energy: -392.313125 where: bonds (distance) C4'-P energy: -71.654 bonds (distance) P-C4' energy: -70.948 flat angles C4'-P-C4' energy: -81.293 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -115.226 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1167.077995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.077995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.733160 (E_RNA) where: Base-Base interactions energy: -794.302 where: short stacking energy: -351.880 Base-Backbone interact. energy: -0.209 local terms energy: -383.222027 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -76.678 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -61.110 tors. eta vs tors. theta energy: -107.696 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1122.277034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.277034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.861907 (E_RNA) where: Base-Base interactions energy: -755.504 where: short stacking energy: -335.884 Base-Backbone interact. energy: -0.605 local terms energy: -374.752469 where: bonds (distance) C4'-P energy: -79.506 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -78.194 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -105.358 Dist. restrs. and SS energy: 8.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1106.744059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.744059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.836103 (E_RNA) where: Base-Base interactions energy: -761.361 where: short stacking energy: -314.916 Base-Backbone interact. energy: 0.488 local terms energy: -349.962746 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -76.510 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -101.384 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1015.386669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.906285 (E_RNA) where: Base-Base interactions energy: -695.302 where: short stacking energy: -293.186 Base-Backbone interact. energy: -1.305 local terms energy: -323.299062 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -101.498 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -946.109069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.109069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.879258 (E_RNA) where: Base-Base interactions energy: -635.878 where: short stacking energy: -270.216 Base-Backbone interact. energy: -0.662 local terms energy: -311.339069 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -943.421693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.421693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.835125 (E_RNA) where: Base-Base interactions energy: -623.348 where: short stacking energy: -260.336 Base-Backbone interact. energy: -1.171 local terms energy: -331.315395 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -72.147 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -78.220 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -890.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.782988 (E_RNA) where: Base-Base interactions energy: -615.874 where: short stacking energy: -242.084 Base-Backbone interact. energy: 0.069 local terms energy: -279.977134 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -73.254 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1287.109469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.109469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.325366 (E_RNA) where: Base-Base interactions energy: -888.668 where: short stacking energy: -389.175 Base-Backbone interact. energy: -0.430 local terms energy: -401.227056 where: bonds (distance) C4'-P energy: -79.196 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -86.840 flat angles P-C4'-P energy: -57.608 tors. eta vs tors. theta energy: -113.106 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1238.253398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.253398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.317850 (E_RNA) where: Base-Base interactions energy: -837.869 where: short stacking energy: -377.769 Base-Backbone interact. energy: -0.065 local terms energy: -409.382984 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -76.670 flat angles C4'-P-C4' energy: -85.543 flat angles P-C4'-P energy: -65.859 tors. eta vs tors. theta energy: -123.308 Dist. restrs. and SS energy: 9.064 (S_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: 54 Temperature: 1.000000 Total energy: -1224.199020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.199020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.929291 (E_RNA) where: Base-Base interactions energy: -826.161 where: short stacking energy: -362.495 Base-Backbone interact. energy: 0.548 local terms energy: -402.316256 where: bonds (distance) C4'-P energy: -67.436 bonds (distance) P-C4' energy: -77.033 flat angles C4'-P-C4' energy: -82.995 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -114.636 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1187.578029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.578029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.795312 (E_RNA) where: Base-Base interactions energy: -801.033 where: short stacking energy: -348.763 Base-Backbone interact. energy: -1.356 local terms energy: -394.406693 where: bonds (distance) C4'-P energy: -71.002 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -84.903 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -107.215 Dist. restrs. and SS energy: 9.217 (S_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: 54 Temperature: 1.100000 Total energy: -1174.229602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.229602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.054901 (E_RNA) where: Base-Base interactions energy: -808.524 where: short stacking energy: -374.195 Base-Backbone interact. energy: -0.157 local terms energy: -372.373847 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -79.889 flat angles P-C4'-P energy: -47.462 tors. eta vs tors. theta energy: -114.434 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1102.044387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.044387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.153664 (E_RNA) where: Base-Base interactions energy: -747.257 where: short stacking energy: -327.577 Base-Backbone interact. energy: -2.646 local terms energy: -356.250541 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -67.473 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -108.655 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1067.095086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.095086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.618826 (E_RNA) where: Base-Base interactions energy: -731.718 where: short stacking energy: -308.292 Base-Backbone interact. energy: -0.192 local terms energy: -342.708323 where: bonds (distance) C4'-P energy: -65.422 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -94.094 Dist. restrs. and SS energy: 7.524 (S_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: 54 Temperature: 1.250000 Total energy: -948.794929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.794929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.912839 (E_RNA) where: Base-Base interactions energy: -664.107 where: short stacking energy: -266.185 Base-Backbone interact. energy: 1.379 local terms energy: -292.184581 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -62.885 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -73.017 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -929.982049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.982049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.072475 (E_RNA) where: Base-Base interactions energy: -622.522 where: short stacking energy: -255.999 Base-Backbone interact. energy: -0.786 local terms energy: -316.764487 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -74.367 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -892.379701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.379701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.672206 (E_RNA) where: Base-Base interactions energy: -615.868 where: short stacking energy: -263.014 Base-Backbone interact. energy: 7.052 local terms energy: -286.855754 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -71.788 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1291.028651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.028651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.339203 (E_RNA) where: Base-Base interactions energy: -890.096 where: short stacking energy: -391.739 Base-Backbone interact. energy: 0.073 local terms energy: -404.316875 where: bonds (distance) C4'-P energy: -73.216 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -82.500 flat angles P-C4'-P energy: -63.474 tors. eta vs tors. theta energy: -118.912 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1234.984324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.984324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.250337 (E_RNA) where: Base-Base interactions energy: -849.230 where: short stacking energy: -384.463 Base-Backbone interact. energy: -0.408 local terms energy: -393.612110 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -119.981 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1220.518845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.518845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.019201 (E_RNA) where: Base-Base interactions energy: -836.849 where: short stacking energy: -376.539 Base-Backbone interact. energy: 0.342 local terms energy: -390.512288 where: bonds (distance) C4'-P energy: -83.469 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -84.947 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -112.616 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1206.961259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.961259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.323705 (E_RNA) where: Base-Base interactions energy: -833.995 where: short stacking energy: -377.913 Base-Backbone interact. energy: -1.363 local terms energy: -379.966117 where: bonds (distance) C4'-P energy: -70.866 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -115.824 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1123.605491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.605491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.773729 (E_RNA) where: Base-Base interactions energy: -761.414 where: short stacking energy: -337.811 Base-Backbone interact. energy: -0.493 local terms energy: -366.867063 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -73.806 flat angles C4'-P-C4' energy: -71.963 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: 5.168 (S_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: 55 Temperature: 1.150000 Total energy: -1084.088539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.088539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.850421 (E_RNA) where: Base-Base interactions energy: -745.748 where: short stacking energy: -338.072 Base-Backbone interact. energy: -0.020 local terms energy: -345.081881 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -70.873 flat angles P-C4'-P energy: -49.090 tors. eta vs tors. theta energy: -107.630 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1049.348080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.348080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.727330 (E_RNA) where: Base-Base interactions energy: -722.683 where: short stacking energy: -300.005 Base-Backbone interact. energy: -1.387 local terms energy: -330.656718 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -92.330 Dist. restrs. and SS energy: 5.379 (S_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: 55 Temperature: 1.250000 Total energy: -956.523251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.523251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.759881 (E_RNA) where: Base-Base interactions energy: -649.864 where: short stacking energy: -288.746 Base-Backbone interact. energy: -2.833 local terms energy: -311.062825 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -87.408 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -924.616989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.616989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.021330 (E_RNA) where: Base-Base interactions energy: -627.411 where: short stacking energy: -259.051 Base-Backbone interact. energy: -0.533 local terms energy: -303.077153 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -853.831401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.831401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.973839 (E_RNA) where: Base-Base interactions energy: -586.435 where: short stacking energy: -235.198 Base-Backbone interact. energy: -2.411 local terms energy: -275.128648 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 10.142 (S_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: 56 Temperature: 0.900000 Total energy: -1274.220292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.220292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.749706 (E_RNA) where: Base-Base interactions energy: -860.123 where: short stacking energy: -377.783 Base-Backbone interact. energy: -0.794 local terms energy: -415.833030 where: bonds (distance) C4'-P energy: -72.827 bonds (distance) P-C4' energy: -80.712 flat angles C4'-P-C4' energy: -84.862 flat angles P-C4'-P energy: -63.476 tors. eta vs tors. theta energy: -113.955 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1219.453632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.453632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.516227 (E_RNA) where: Base-Base interactions energy: -831.406 where: short stacking energy: -367.782 Base-Backbone interact. energy: 1.468 local terms energy: -397.577726 where: bonds (distance) C4'-P energy: -68.969 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -87.603 flat angles P-C4'-P energy: -63.336 tors. eta vs tors. theta energy: -108.335 Dist. restrs. and SS energy: 8.063 (S_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: 56 Temperature: 1.000000 Total energy: -1190.392957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.392957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.506764 (E_RNA) where: Base-Base interactions energy: -813.459 where: short stacking energy: -355.883 Base-Backbone interact. energy: -1.329 local terms energy: -384.718921 where: bonds (distance) C4'-P energy: -77.849 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -80.406 flat angles P-C4'-P energy: -54.268 tors. eta vs tors. theta energy: -104.093 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1180.615924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.615924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.119054 (E_RNA) where: Base-Base interactions energy: -817.978 where: short stacking energy: -353.388 Base-Backbone interact. energy: 0.379 local terms energy: -369.519890 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -74.413 flat angles P-C4'-P energy: -56.795 tors. eta vs tors. theta energy: -111.863 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1124.915463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.915463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.308697 (E_RNA) where: Base-Base interactions energy: -766.655 where: short stacking energy: -339.062 Base-Backbone interact. energy: -0.616 local terms energy: -363.037893 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -83.553 flat angles P-C4'-P energy: -57.581 tors. eta vs tors. theta energy: -103.524 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1118.205231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.205231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.155969 (E_RNA) where: Base-Base interactions energy: -776.822 where: short stacking energy: -324.521 Base-Backbone interact. energy: 0.670 local terms energy: -346.004223 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -67.152 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -94.481 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1038.385695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.385695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.123811 (E_RNA) where: Base-Base interactions energy: -696.636 where: short stacking energy: -287.221 Base-Backbone interact. energy: 1.112 local terms energy: -347.600485 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -63.556 flat angles C4'-P-C4' energy: -76.034 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -991.468486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.468486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.667228 (E_RNA) where: Base-Base interactions energy: -669.884 where: short stacking energy: -290.366 Base-Backbone interact. energy: -2.181 local terms energy: -326.602996 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -76.426 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -84.062 Dist. restrs. and SS energy: 7.199 (S_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: 56 Temperature: 1.300000 Total energy: -928.436642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.436642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.083529 (E_RNA) where: Base-Base interactions energy: -620.856 where: short stacking energy: -260.104 Base-Backbone interact. energy: -0.629 local terms energy: -310.598371 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -879.621899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.621899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.938075 (E_RNA) where: Base-Base interactions energy: -595.835 where: short stacking energy: -266.142 Base-Backbone interact. energy: 0.109 local terms energy: -294.212224 where: bonds (distance) C4'-P energy: -64.756 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -70.033 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 10.316 (S_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: 57 Temperature: 0.900000 Total energy: -1282.849023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.849023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.772810 (E_RNA) where: Base-Base interactions energy: -866.527 where: short stacking energy: -405.408 Base-Backbone interact. energy: -1.693 local terms energy: -417.552334 where: bonds (distance) C4'-P energy: -77.900 bonds (distance) P-C4' energy: -82.014 flat angles C4'-P-C4' energy: -85.328 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -121.505 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1237.398677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.398677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.956200 (E_RNA) where: Base-Base interactions energy: -835.027 where: short stacking energy: -385.983 Base-Backbone interact. energy: -0.897 local terms energy: -407.031796 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -81.188 flat angles C4'-P-C4' energy: -82.843 flat angles P-C4'-P energy: -59.465 tors. eta vs tors. theta energy: -105.937 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1224.637641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.637641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.473183 (E_RNA) where: Base-Base interactions energy: -823.023 where: short stacking energy: -374.379 Base-Backbone interact. energy: -0.341 local terms energy: -409.109252 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -90.502 flat angles P-C4'-P energy: -60.427 tors. eta vs tors. theta energy: -115.987 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1186.903817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.903817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.298172 (E_RNA) where: Base-Base interactions energy: -819.891 where: short stacking energy: -343.159 Base-Backbone interact. energy: -1.218 local terms energy: -372.188569 where: bonds (distance) C4'-P energy: -70.066 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -108.548 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1122.905019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.905019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.683179 (E_RNA) where: Base-Base interactions energy: -768.019 where: short stacking energy: -307.333 Base-Backbone interact. energy: 0.391 local terms energy: -358.054861 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -94.048 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1141.365696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.365696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.399438 (E_RNA) where: Base-Base interactions energy: -791.378 where: short stacking energy: -329.840 Base-Backbone interact. energy: -0.386 local terms energy: -353.635546 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -70.111 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -98.600 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1029.176438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.176438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.791320 (E_RNA) where: Base-Base interactions energy: -722.205 where: short stacking energy: -294.796 Base-Backbone interact. energy: -1.333 local terms energy: -310.253091 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -84.135 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -983.626176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.626176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.456572 (E_RNA) where: Base-Base interactions energy: -673.179 where: short stacking energy: -283.049 Base-Backbone interact. energy: 0.013 local terms energy: -320.290304 where: bonds (distance) C4'-P energy: -62.041 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -76.107 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -916.430923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.430923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.577079 (E_RNA) where: Base-Base interactions energy: -613.589 where: short stacking energy: -244.374 Base-Backbone interact. energy: 0.392 local terms energy: -305.380358 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -878.145493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.145493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.563580 (E_RNA) where: Base-Base interactions energy: -586.828 where: short stacking energy: -238.621 Base-Backbone interact. energy: -0.605 local terms energy: -295.130376 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1273.050572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.050572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.670060 (E_RNA) where: Base-Base interactions energy: -869.232 where: short stacking energy: -384.412 Base-Backbone interact. energy: -1.389 local terms energy: -406.049270 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -83.673 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -113.484 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1231.317134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.317134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.796030 (E_RNA) where: Base-Base interactions energy: -833.321 where: short stacking energy: -392.901 Base-Backbone interact. energy: -0.753 local terms energy: -400.722421 where: bonds (distance) C4'-P energy: -73.731 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -121.267 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1202.477155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.477155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.886192 (E_RNA) where: Base-Base interactions energy: -813.677 where: short stacking energy: -362.040 Base-Backbone interact. energy: -0.439 local terms energy: -398.770633 where: bonds (distance) C4'-P energy: -72.383 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -86.316 flat angles P-C4'-P energy: -59.924 tors. eta vs tors. theta energy: -113.783 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1220.523814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.523814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.196180 (E_RNA) where: Base-Base interactions energy: -850.160 where: short stacking energy: -364.874 Base-Backbone interact. energy: 0.242 local terms energy: -376.278273 where: bonds (distance) C4'-P energy: -66.463 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -117.777 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1109.298275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.298275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.709833 (E_RNA) where: Base-Base interactions energy: -767.678 where: short stacking energy: -324.450 Base-Backbone interact. energy: -0.335 local terms energy: -344.696350 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -80.308 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -103.136 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1087.258584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.258584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.816485 (E_RNA) where: Base-Base interactions energy: -716.798 where: short stacking energy: -323.672 Base-Backbone interact. energy: -0.864 local terms energy: -373.153650 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -65.765 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -65.374 tors. eta vs tors. theta energy: -97.776 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1037.844912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.844912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.593201 (E_RNA) where: Base-Base interactions energy: -686.397 where: short stacking energy: -289.472 Base-Backbone interact. energy: -1.691 local terms energy: -353.505864 where: bonds (distance) C4'-P energy: -65.529 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -84.830 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -988.424310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.424310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.012459 (E_RNA) where: Base-Base interactions energy: -684.640 where: short stacking energy: -295.731 Base-Backbone interact. energy: -0.159 local terms energy: -314.213129 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -97.181 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -925.056844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.056844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.885294 (E_RNA) where: Base-Base interactions energy: -641.149 where: short stacking energy: -272.284 Base-Backbone interact. energy: -1.882 local terms energy: -285.854282 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -850.440566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.440566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.005794 (E_RNA) where: Base-Base interactions energy: -586.815 where: short stacking energy: -253.036 Base-Backbone interact. energy: 1.805 local terms energy: -272.995268 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -63.782 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1285.018761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.018761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.081689 (E_RNA) where: Base-Base interactions energy: -863.550 where: short stacking energy: -368.195 Base-Backbone interact. energy: -0.590 local terms energy: -422.941498 where: bonds (distance) C4'-P energy: -84.937 bonds (distance) P-C4' energy: -80.709 flat angles C4'-P-C4' energy: -89.609 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -115.909 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1236.891245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.891245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.850556 (E_RNA) where: Base-Base interactions energy: -846.148 where: short stacking energy: -377.222 Base-Backbone interact. energy: 2.541 local terms energy: -397.242785 where: bonds (distance) C4'-P energy: -71.704 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -83.060 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -113.836 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1201.630101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.630101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.450087 (E_RNA) where: Base-Base interactions energy: -814.940 where: short stacking energy: -362.328 Base-Backbone interact. energy: -1.243 local terms energy: -395.266362 where: bonds (distance) C4'-P energy: -80.436 bonds (distance) P-C4' energy: -70.533 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -114.618 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1197.769783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.769783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.476079 (E_RNA) where: Base-Base interactions energy: -831.601 where: short stacking energy: -365.863 Base-Backbone interact. energy: -1.237 local terms energy: -370.637753 where: bonds (distance) C4'-P energy: -70.162 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -76.231 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -116.519 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1134.687164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.687164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.895707 (E_RNA) where: Base-Base interactions energy: -767.382 where: short stacking energy: -341.973 Base-Backbone interact. energy: -1.852 local terms energy: -369.661601 where: bonds (distance) C4'-P energy: -69.568 bonds (distance) P-C4' energy: -81.047 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1062.301150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.301150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.024373 (E_RNA) where: Base-Base interactions energy: -724.084 where: short stacking energy: -306.087 Base-Backbone interact. energy: -0.127 local terms energy: -341.813935 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -75.333 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -94.678 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1030.891965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.891965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.147601 (E_RNA) where: Base-Base interactions energy: -714.941 where: short stacking energy: -308.144 Base-Backbone interact. energy: -1.292 local terms energy: -317.915475 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -72.814 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -925.677731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.677731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.224727 (E_RNA) where: Base-Base interactions energy: -651.661 where: short stacking energy: -265.721 Base-Backbone interact. energy: -2.121 local terms energy: -276.442634 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -918.830204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.830204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.221739 (E_RNA) where: Base-Base interactions energy: -634.153 where: short stacking energy: -266.648 Base-Backbone interact. energy: 0.120 local terms energy: -289.188625 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -891.270670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.270670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.089980 (E_RNA) where: Base-Base interactions energy: -611.484 where: short stacking energy: -250.971 Base-Backbone interact. energy: -1.276 local terms energy: -280.330604 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -77.961 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1270.505655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.505655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.272469 (E_RNA) where: Base-Base interactions energy: -881.847 where: short stacking energy: -384.989 Base-Backbone interact. energy: -2.055 local terms energy: -389.371274 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -71.880 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -112.729 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1250.855507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.855507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.922394 (E_RNA) where: Base-Base interactions energy: -839.595 where: short stacking energy: -382.404 Base-Backbone interact. energy: -1.657 local terms energy: -412.669719 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -77.939 flat angles C4'-P-C4' energy: -87.311 flat angles P-C4'-P energy: -55.510 tors. eta vs tors. theta energy: -112.144 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1222.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.781724 (E_RNA) where: Base-Base interactions energy: -852.248 where: short stacking energy: -362.824 Base-Backbone interact. energy: 2.412 local terms energy: -377.946026 where: bonds (distance) C4'-P energy: -64.185 bonds (distance) P-C4' energy: -76.839 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -61.458 tors. eta vs tors. theta energy: -104.440 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1152.558808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.558808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.345006 (E_RNA) where: Base-Base interactions energy: -784.684 where: short stacking energy: -345.374 Base-Backbone interact. energy: -0.569 local terms energy: -375.091907 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -78.203 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -104.409 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1159.418892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.418892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.828136 (E_RNA) where: Base-Base interactions energy: -778.375 where: short stacking energy: -358.598 Base-Backbone interact. energy: 1.479 local terms energy: -386.932291 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -79.806 flat angles P-C4'-P energy: -57.415 tors. eta vs tors. theta energy: -111.798 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1114.271019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.271019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.873274 (E_RNA) where: Base-Base interactions energy: -761.781 where: short stacking energy: -337.956 Base-Backbone interact. energy: 1.067 local terms energy: -357.159050 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -76.011 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -103.628 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1017.222783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.222783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.017123 (E_RNA) where: Base-Base interactions energy: -698.197 where: short stacking energy: -292.206 Base-Backbone interact. energy: -2.689 local terms energy: -320.130882 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -81.499 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -945.951404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.951404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.905466 (E_RNA) where: Base-Base interactions energy: -633.091 where: short stacking energy: -279.558 Base-Backbone interact. energy: 0.603 local terms energy: -317.418089 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -924.667534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.667534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.081447 (E_RNA) where: Base-Base interactions energy: -639.225 where: short stacking energy: -267.981 Base-Backbone interact. energy: -0.804 local terms energy: -293.051762 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -53.967 tors. eta vs tors. theta energy: -67.679 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -902.336302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.336302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.790654 (E_RNA) where: Base-Base interactions energy: -611.886 where: short stacking energy: -241.329 Base-Backbone interact. energy: -0.013 local terms energy: -292.891943 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -78.130 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -72.073 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1286.161812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.161812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.820440 (E_RNA) where: Base-Base interactions energy: -874.956 where: short stacking energy: -389.463 Base-Backbone interact. energy: -1.489 local terms energy: -414.375862 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -76.546 flat angles C4'-P-C4' energy: -86.127 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -118.271 Dist. restrs. and SS energy: 4.659 (S_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: 61 Temperature: 0.950000 Total energy: -1241.177499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.177499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.846770 (E_RNA) where: Base-Base interactions energy: -831.512 where: short stacking energy: -361.328 Base-Backbone interact. energy: -0.599 local terms energy: -412.735762 where: bonds (distance) C4'-P energy: -84.376 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -83.683 flat angles P-C4'-P energy: -52.055 tors. eta vs tors. theta energy: -115.596 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1209.468755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.468755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.301553 (E_RNA) where: Base-Base interactions energy: -839.801 where: short stacking energy: -371.078 Base-Backbone interact. energy: -2.199 local terms energy: -372.301522 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -78.437 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -115.255 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1175.624411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.624411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.587716 (E_RNA) where: Base-Base interactions energy: -803.407 where: short stacking energy: -348.793 Base-Backbone interact. energy: -0.252 local terms energy: -381.927973 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -72.505 flat angles C4'-P-C4' energy: -80.086 flat angles P-C4'-P energy: -63.901 tors. eta vs tors. theta energy: -108.874 Dist. restrs. and SS energy: 9.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1162.184664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.184664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.012333 (E_RNA) where: Base-Base interactions energy: -779.714 where: short stacking energy: -365.436 Base-Backbone interact. energy: -2.823 local terms energy: -383.475676 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -83.244 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -116.775 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1064.435577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.435577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.849088 (E_RNA) where: Base-Base interactions energy: -720.468 where: short stacking energy: -322.539 Base-Backbone interact. energy: 1.755 local terms energy: -353.136041 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -74.378 flat angles C4'-P-C4' energy: -73.427 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -93.485 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1055.300408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.300408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.731196 (E_RNA) where: Base-Base interactions energy: -723.408 where: short stacking energy: -313.844 Base-Backbone interact. energy: -1.176 local terms energy: -333.147323 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -79.527 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -96.762 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1011.141299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.141299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.286957 (E_RNA) where: Base-Base interactions energy: -670.490 where: short stacking energy: -283.089 Base-Backbone interact. energy: -0.585 local terms energy: -341.212243 where: bonds (distance) C4'-P energy: -68.671 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -74.368 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -80.501 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -904.616526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.616526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.108997 (E_RNA) where: Base-Base interactions energy: -630.685 where: short stacking energy: -259.445 Base-Backbone interact. energy: -0.026 local terms energy: -278.398403 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -78.167 Dist. restrs. and SS energy: 4.492 (S_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: 61 Temperature: 1.350000 Total energy: -892.117873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.117873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.429282 (E_RNA) where: Base-Base interactions energy: -605.055 where: short stacking energy: -256.859 Base-Backbone interact. energy: 1.107 local terms energy: -292.481799 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -77.329 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1307.499405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.499405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.874986 (E_RNA) where: Base-Base interactions energy: -878.708 where: short stacking energy: -402.347 Base-Backbone interact. energy: -0.935 local terms energy: -431.232233 where: bonds (distance) C4'-P energy: -78.689 bonds (distance) P-C4' energy: -87.944 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -67.472 tors. eta vs tors. theta energy: -115.861 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1251.879851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.879851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.698300 (E_RNA) where: Base-Base interactions energy: -841.509 where: short stacking energy: -366.811 Base-Backbone interact. energy: -0.444 local terms energy: -414.745067 where: bonds (distance) C4'-P energy: -80.983 bonds (distance) P-C4' energy: -71.871 flat angles C4'-P-C4' energy: -79.184 flat angles P-C4'-P energy: -61.499 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 4.818 (S_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: 62 Temperature: 1.000000 Total energy: -1198.706083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.706083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.997902 (E_RNA) where: Base-Base interactions energy: -797.317 where: short stacking energy: -349.463 Base-Backbone interact. energy: 1.396 local terms energy: -406.076950 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -84.490 flat angles C4'-P-C4' energy: -87.206 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -120.039 Dist. restrs. and SS energy: 3.292 (S_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: 62 Temperature: 1.050000 Total energy: -1147.796138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.796138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.751811 (E_RNA) where: Base-Base interactions energy: -784.793 where: short stacking energy: -347.199 Base-Backbone interact. energy: 1.543 local terms energy: -373.502211 where: bonds (distance) C4'-P energy: -72.140 bonds (distance) P-C4' energy: -73.334 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 8.956 (S_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: 62 Temperature: 1.100000 Total energy: -1123.035858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.035858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.357039 (E_RNA) where: Base-Base interactions energy: -767.939 where: short stacking energy: -340.966 Base-Backbone interact. energy: 2.820 local terms energy: -362.238635 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -50.609 tors. eta vs tors. theta energy: -101.315 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1076.525584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.525584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.361566 (E_RNA) where: Base-Base interactions energy: -746.513 where: short stacking energy: -324.405 Base-Backbone interact. energy: -0.676 local terms energy: -333.172826 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -79.031 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -86.855 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1029.398116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.398116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.227140 (E_RNA) where: Base-Base interactions energy: -701.373 where: short stacking energy: -298.739 Base-Backbone interact. energy: -1.044 local terms energy: -334.809974 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -71.952 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -75.494 Dist. restrs. and SS energy: 7.829 (S_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: 62 Temperature: 1.250000 Total energy: -976.043970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.043970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.650035 (E_RNA) where: Base-Base interactions energy: -664.861 where: short stacking energy: -278.177 Base-Backbone interact. energy: -0.359 local terms energy: -312.430466 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -78.846 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -916.065770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.065770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.248708 (E_RNA) where: Base-Base interactions energy: -619.537 where: short stacking energy: -239.802 Base-Backbone interact. energy: 0.164 local terms energy: -297.874980 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -72.419 flat angles C4'-P-C4' energy: -73.506 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -949.628138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.628138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.423813 (E_RNA) where: Base-Base interactions energy: -656.892 where: short stacking energy: -285.307 Base-Backbone interact. energy: 1.233 local terms energy: -303.764501 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -87.924 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1304.873666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.873666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.937037 (E_RNA) where: Base-Base interactions energy: -890.737 where: short stacking energy: -397.843 Base-Backbone interact. energy: 0.039 local terms energy: -417.239014 where: bonds (distance) C4'-P energy: -73.790 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -85.338 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -121.234 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1260.059538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.059538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.853586 (E_RNA) where: Base-Base interactions energy: -851.580 where: short stacking energy: -371.077 Base-Backbone interact. energy: -0.366 local terms energy: -411.907950 where: bonds (distance) C4'-P energy: -69.124 bonds (distance) P-C4' energy: -77.975 flat angles C4'-P-C4' energy: -88.579 flat angles P-C4'-P energy: -60.563 tors. eta vs tors. theta energy: -115.667 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1228.348902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.348902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.686933 (E_RNA) where: Base-Base interactions energy: -836.381 where: short stacking energy: -381.455 Base-Backbone interact. energy: -0.420 local terms energy: -398.885435 where: bonds (distance) C4'-P energy: -78.860 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -53.720 tors. eta vs tors. theta energy: -114.666 Dist. restrs. and SS energy: 7.338 (S_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: 63 Temperature: 1.050000 Total energy: -1161.009824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.009824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.174420 (E_RNA) where: Base-Base interactions energy: -797.071 where: short stacking energy: -341.529 Base-Backbone interact. energy: -1.955 local terms energy: -366.148530 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -75.256 flat angles C4'-P-C4' energy: -75.418 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -99.264 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1168.740422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.740422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.208663 (E_RNA) where: Base-Base interactions energy: -818.740 where: short stacking energy: -356.440 Base-Backbone interact. energy: -1.643 local terms energy: -356.825947 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -106.434 Dist. restrs. and SS energy: 8.468 (S_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: 63 Temperature: 1.150000 Total energy: -1066.226114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.226114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.661052 (E_RNA) where: Base-Base interactions energy: -708.142 where: short stacking energy: -295.557 Base-Backbone interact. energy: -0.388 local terms energy: -364.130755 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -80.313 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -93.917 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1016.243950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.243950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.958858 (E_RNA) where: Base-Base interactions energy: -680.598 where: short stacking energy: -299.133 Base-Backbone interact. energy: 0.239 local terms energy: -341.600097 where: bonds (distance) C4'-P energy: -72.751 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -70.706 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -89.948 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -939.385409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.385409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.583771 (E_RNA) where: Base-Base interactions energy: -637.802 where: short stacking energy: -269.294 Base-Backbone interact. energy: -0.348 local terms energy: -303.433615 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -68.052 flat angles C4'-P-C4' energy: -69.002 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -953.736490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.736490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.865572 (E_RNA) where: Base-Base interactions energy: -638.012 where: short stacking energy: -264.793 Base-Backbone interact. energy: -1.422 local terms energy: -318.431563 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -66.085 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -923.446457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.446457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.017885 (E_RNA) where: Base-Base interactions energy: -634.929 where: short stacking energy: -271.594 Base-Backbone interact. energy: 1.247 local terms energy: -294.336530 where: bonds (distance) C4'-P energy: -65.566 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1286.570417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.570417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.143847 (E_RNA) where: Base-Base interactions energy: -889.087 where: short stacking energy: -394.056 Base-Backbone interact. energy: -0.776 local terms energy: -400.281244 where: bonds (distance) C4'-P energy: -71.762 bonds (distance) P-C4' energy: -79.435 flat angles C4'-P-C4' energy: -80.460 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -121.874 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1212.980239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.980239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.344458 (E_RNA) where: Base-Base interactions energy: -815.166 where: short stacking energy: -365.784 Base-Backbone interact. energy: 0.443 local terms energy: -401.621454 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -68.398 flat angles C4'-P-C4' energy: -85.541 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -121.270 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1196.937840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.937840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.072573 (E_RNA) where: Base-Base interactions energy: -800.830 where: short stacking energy: -358.147 Base-Backbone interact. energy: 0.511 local terms energy: -406.752743 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -84.068 flat angles P-C4'-P energy: -61.509 tors. eta vs tors. theta energy: -116.519 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1186.571576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.571576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.457516 (E_RNA) where: Base-Base interactions energy: -827.121 where: short stacking energy: -361.924 Base-Backbone interact. energy: 1.257 local terms energy: -364.592915 where: bonds (distance) C4'-P energy: -70.947 bonds (distance) P-C4' energy: -69.996 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -97.751 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1143.927275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.927275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.078011 (E_RNA) where: Base-Base interactions energy: -782.162 where: short stacking energy: -338.705 Base-Backbone interact. energy: -1.196 local terms energy: -367.720323 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -79.557 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -108.847 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1097.917938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.917938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.426665 (E_RNA) where: Base-Base interactions energy: -745.687 where: short stacking energy: -331.510 Base-Backbone interact. energy: -0.887 local terms energy: -354.852962 where: bonds (distance) C4'-P energy: -62.925 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -74.337 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -97.511 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1043.948379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.948379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.959257 (E_RNA) where: Base-Base interactions energy: -712.653 where: short stacking energy: -285.476 Base-Backbone interact. energy: -1.034 local terms energy: -334.272232 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -73.809 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -92.331 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1003.787989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.787989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.287140 (E_RNA) where: Base-Base interactions energy: -669.939 where: short stacking energy: -287.708 Base-Backbone interact. energy: 1.639 local terms energy: -336.987106 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -61.489 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -929.764411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.764411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.269355 (E_RNA) where: Base-Base interactions energy: -621.616 where: short stacking energy: -265.393 Base-Backbone interact. energy: -0.518 local terms energy: -311.135535 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -900.316801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.316801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.274624 (E_RNA) where: Base-Base interactions energy: -602.507 where: short stacking energy: -258.356 Base-Backbone interact. energy: 1.184 local terms energy: -301.952273 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1300.270938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.270938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.229000 (E_RNA) where: Base-Base interactions energy: -890.231 where: short stacking energy: -380.375 Base-Backbone interact. energy: 2.121 local terms energy: -415.118916 where: bonds (distance) C4'-P energy: -82.510 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -79.804 flat angles P-C4'-P energy: -65.646 tors. eta vs tors. theta energy: -115.669 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1224.279114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.279114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.416444 (E_RNA) where: Base-Base interactions energy: -805.052 where: short stacking energy: -370.124 Base-Backbone interact. energy: -1.537 local terms energy: -421.827459 where: bonds (distance) C4'-P energy: -71.241 bonds (distance) P-C4' energy: -81.177 flat angles C4'-P-C4' energy: -79.460 flat angles P-C4'-P energy: -72.656 tors. eta vs tors. theta energy: -117.293 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1215.264498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.264498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.557523 (E_RNA) where: Base-Base interactions energy: -813.217 where: short stacking energy: -373.354 Base-Backbone interact. energy: 1.641 local terms energy: -406.980903 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -83.591 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -115.881 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1172.980078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.980078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.150300 (E_RNA) where: Base-Base interactions energy: -816.785 where: short stacking energy: -362.949 Base-Backbone interact. energy: -1.015 local terms energy: -359.350428 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -70.754 flat angles C4'-P-C4' energy: -75.495 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -101.550 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1142.070643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.070643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.131313 (E_RNA) where: Base-Base interactions energy: -809.627 where: short stacking energy: -356.614 Base-Backbone interact. energy: -0.428 local terms energy: -341.076504 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -100.246 Dist. restrs. and SS energy: 9.061 (S_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: 65 Temperature: 1.150000 Total energy: -1099.241790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.241790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.328484 (E_RNA) where: Base-Base interactions energy: -761.819 where: short stacking energy: -334.647 Base-Backbone interact. energy: 0.259 local terms energy: -341.768934 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -78.307 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -96.471 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1059.106377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.106377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.279882 (E_RNA) where: Base-Base interactions energy: -729.552 where: short stacking energy: -315.431 Base-Backbone interact. energy: -0.215 local terms energy: -333.513733 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -99.947 Dist. restrs. and SS energy: 4.174 (S_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: 65 Temperature: 1.250000 Total energy: -947.723315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.723315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.814482 (E_RNA) where: Base-Base interactions energy: -642.006 where: short stacking energy: -275.663 Base-Backbone interact. energy: 2.378 local terms energy: -312.186887 where: bonds (distance) C4'-P energy: -61.574 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -71.931 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -935.865245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.865245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.917177 (E_RNA) where: Base-Base interactions energy: -642.195 where: short stacking energy: -272.630 Base-Backbone interact. energy: -3.313 local terms energy: -292.408716 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -909.975261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.975261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.702440 (E_RNA) where: Base-Base interactions energy: -614.783 where: short stacking energy: -253.453 Base-Backbone interact. energy: 1.034 local terms energy: -298.953128 where: bonds (distance) C4'-P energy: -65.649 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -71.817 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1318.211448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.211448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.736035 (E_RNA) where: Base-Base interactions energy: -903.288 where: short stacking energy: -407.940 Base-Backbone interact. energy: 0.821 local terms energy: -420.268726 where: bonds (distance) C4'-P energy: -79.016 bonds (distance) P-C4' energy: -71.830 flat angles C4'-P-C4' energy: -85.534 flat angles P-C4'-P energy: -66.965 tors. eta vs tors. theta energy: -116.924 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1233.766164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.766164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.460659 (E_RNA) where: Base-Base interactions energy: -836.173 where: short stacking energy: -374.145 Base-Backbone interact. energy: -0.629 local terms energy: -401.658444 where: bonds (distance) C4'-P energy: -71.285 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -84.470 flat angles P-C4'-P energy: -61.664 tors. eta vs tors. theta energy: -114.205 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1219.192008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.192008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.467133 (E_RNA) where: Base-Base interactions energy: -830.945 where: short stacking energy: -374.405 Base-Backbone interact. energy: -1.899 local terms energy: -391.622285 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -87.381 flat angles P-C4'-P energy: -59.606 tors. eta vs tors. theta energy: -112.734 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1191.304483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.304483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.643219 (E_RNA) where: Base-Base interactions energy: -820.396 where: short stacking energy: -356.206 Base-Backbone interact. energy: 0.155 local terms energy: -376.402493 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -85.037 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -112.221 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1148.091701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.091701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.198817 (E_RNA) where: Base-Base interactions energy: -792.443 where: short stacking energy: -334.548 Base-Backbone interact. energy: 2.002 local terms energy: -365.757757 where: bonds (distance) C4'-P energy: -63.553 bonds (distance) P-C4' energy: -71.042 flat angles C4'-P-C4' energy: -80.492 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -104.333 Dist. restrs. and SS energy: 8.107 (S_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: 66 Temperature: 1.150000 Total energy: -1090.393340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.393340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.167782 (E_RNA) where: Base-Base interactions energy: -735.842 where: short stacking energy: -318.029 Base-Backbone interact. energy: -0.394 local terms energy: -357.931981 where: bonds (distance) C4'-P energy: -72.594 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -98.140 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1047.261862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.261862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.793679 (E_RNA) where: Base-Base interactions energy: -712.028 where: short stacking energy: -313.579 Base-Backbone interact. energy: 1.012 local terms energy: -342.778498 where: bonds (distance) C4'-P energy: -71.940 bonds (distance) P-C4' energy: -70.725 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -94.716 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -992.294284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.294284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.325326 (E_RNA) where: Base-Base interactions energy: -670.416 where: short stacking energy: -302.035 Base-Backbone interact. energy: 1.219 local terms energy: -328.128513 where: bonds (distance) C4'-P energy: -74.073 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: 5.031 (S_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: 66 Temperature: 1.300000 Total energy: -939.146111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.146111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.814955 (E_RNA) where: Base-Base interactions energy: -643.827 where: short stacking energy: -263.153 Base-Backbone interact. energy: 7.604 local terms energy: -305.591863 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -88.219 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -898.744006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.744006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.144895 (E_RNA) where: Base-Base interactions energy: -603.365 where: short stacking energy: -276.381 Base-Backbone interact. energy: -1.082 local terms energy: -299.698020 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -81.500 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1296.165017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.165017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.092215 (E_RNA) where: Base-Base interactions energy: -885.962 where: short stacking energy: -392.587 Base-Backbone interact. energy: -1.708 local terms energy: -413.422753 where: bonds (distance) C4'-P energy: -73.391 bonds (distance) P-C4' energy: -74.398 flat angles C4'-P-C4' energy: -84.835 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -120.604 Dist. restrs. and SS energy: 4.927 (S_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: 67 Temperature: 0.950000 Total energy: -1260.347487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.347487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.741504 (E_RNA) where: Base-Base interactions energy: -845.624 where: short stacking energy: -390.993 Base-Backbone interact. energy: 0.482 local terms energy: -420.599859 where: bonds (distance) C4'-P energy: -70.731 bonds (distance) P-C4' energy: -73.430 flat angles C4'-P-C4' energy: -90.048 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -126.208 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1208.457876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.457876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.446460 (E_RNA) where: Base-Base interactions energy: -814.447 where: short stacking energy: -364.223 Base-Backbone interact. energy: -0.086 local terms energy: -397.913307 where: bonds (distance) C4'-P energy: -81.133 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -83.725 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -117.444 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1156.999146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.999146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.439480 (E_RNA) where: Base-Base interactions energy: -802.087 where: short stacking energy: -354.132 Base-Backbone interact. energy: -1.651 local terms energy: -363.701457 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -80.358 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -102.911 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1161.478590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.478590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.490061 (E_RNA) where: Base-Base interactions energy: -780.576 where: short stacking energy: -344.203 Base-Backbone interact. energy: -0.455 local terms energy: -384.459234 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -59.994 tors. eta vs tors. theta energy: -113.030 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1079.721912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.721912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.569653 (E_RNA) where: Base-Base interactions energy: -736.286 where: short stacking energy: -307.667 Base-Backbone interact. energy: -1.168 local terms energy: -346.115895 where: bonds (distance) C4'-P energy: -68.642 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -85.990 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -92.359 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1029.336233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.336233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.123502 (E_RNA) where: Base-Base interactions energy: -694.983 where: short stacking energy: -290.892 Base-Backbone interact. energy: 1.341 local terms energy: -341.481456 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -74.982 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -932.174119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.174119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.949836 (E_RNA) where: Base-Base interactions energy: -648.756 where: short stacking energy: -266.587 Base-Backbone interact. energy: -0.804 local terms energy: -287.389811 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -935.571689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.571689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.487389 (E_RNA) where: Base-Base interactions energy: -620.928 where: short stacking energy: -270.079 Base-Backbone interact. energy: 0.596 local terms energy: -324.155426 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 8.916 (S_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: 67 Temperature: 1.350000 Total energy: -914.167897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.167897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.779791 (E_RNA) where: Base-Base interactions energy: -608.635 where: short stacking energy: -247.634 Base-Backbone interact. energy: 4.052 local terms energy: -311.196243 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1325.733667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.733667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.927627 (E_RNA) where: Base-Base interactions energy: -889.989 where: short stacking energy: -407.873 Base-Backbone interact. energy: 0.957 local terms energy: -439.896261 where: bonds (distance) C4'-P energy: -85.472 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -78.180 flat angles P-C4'-P energy: -63.222 tors. eta vs tors. theta energy: -123.700 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1263.757301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.757301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.441091 (E_RNA) where: Base-Base interactions energy: -858.003 where: short stacking energy: -388.043 Base-Backbone interact. energy: -0.922 local terms energy: -407.516593 where: bonds (distance) C4'-P energy: -72.986 bonds (distance) P-C4' energy: -71.888 flat angles C4'-P-C4' energy: -85.311 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -124.228 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1178.099841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.099841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.886586 (E_RNA) where: Base-Base interactions energy: -805.054 where: short stacking energy: -350.179 Base-Backbone interact. energy: -0.088 local terms energy: -381.744703 where: bonds (distance) C4'-P energy: -65.642 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -111.179 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1178.639576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.639576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.432010 (E_RNA) where: Base-Base interactions energy: -786.195 where: short stacking energy: -353.980 Base-Backbone interact. energy: -0.440 local terms energy: -395.796830 where: bonds (distance) C4'-P energy: -69.396 bonds (distance) P-C4' energy: -74.765 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -119.897 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1142.246643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.246643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.483391 (E_RNA) where: Base-Base interactions energy: -801.791 where: short stacking energy: -342.700 Base-Backbone interact. energy: -0.090 local terms energy: -344.602230 where: bonds (distance) C4'-P energy: -71.074 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -110.739 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1104.309091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.309091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.867620 (E_RNA) where: Base-Base interactions energy: -738.757 where: short stacking energy: -322.514 Base-Backbone interact. energy: 1.952 local terms energy: -371.063065 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -74.347 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -96.702 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1019.189891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.189891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.334111 (E_RNA) where: Base-Base interactions energy: -708.292 where: short stacking energy: -302.826 Base-Backbone interact. energy: 0.063 local terms energy: -317.104594 where: bonds (distance) C4'-P energy: -59.366 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -65.051 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -90.197 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -972.014072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.014072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.499776 (E_RNA) where: Base-Base interactions energy: -656.035 where: short stacking energy: -286.035 Base-Backbone interact. energy: -0.553 local terms energy: -316.911757 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -84.665 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -909.143794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.143794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.726619 (E_RNA) where: Base-Base interactions energy: -611.677 where: short stacking energy: -259.985 Base-Backbone interact. energy: -1.149 local terms energy: -299.900940 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -871.181711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.181711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.293664 (E_RNA) where: Base-Base interactions energy: -579.282 where: short stacking energy: -261.794 Base-Backbone interact. energy: 0.206 local terms energy: -295.217243 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -77.485 Dist. restrs. and SS energy: 3.112 (S_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: 69 Temperature: 0.900000 Total energy: -1309.379242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.379242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.002839 (E_RNA) where: Base-Base interactions energy: -900.410 where: short stacking energy: -399.385 Base-Backbone interact. energy: -0.985 local terms energy: -412.608056 where: bonds (distance) C4'-P energy: -74.781 bonds (distance) P-C4' energy: -76.045 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -54.100 tors. eta vs tors. theta energy: -122.655 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1247.433431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.433431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.139951 (E_RNA) where: Base-Base interactions energy: -824.148 where: short stacking energy: -381.112 Base-Backbone interact. energy: -0.433 local terms energy: -426.559403 where: bonds (distance) C4'-P energy: -73.895 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -89.256 flat angles P-C4'-P energy: -59.122 tors. eta vs tors. theta energy: -124.801 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1199.255201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.255201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.532541 (E_RNA) where: Base-Base interactions energy: -813.646 where: short stacking energy: -363.664 Base-Backbone interact. energy: -1.332 local terms energy: -392.554867 where: bonds (distance) C4'-P energy: -67.053 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -112.115 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1167.952354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.952354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.639077 (E_RNA) where: Base-Base interactions energy: -783.907 where: short stacking energy: -358.059 Base-Backbone interact. energy: -0.565 local terms energy: -387.166373 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -83.760 flat angles P-C4'-P energy: -62.505 tors. eta vs tors. theta energy: -104.407 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1139.595935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.595935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.572094 (E_RNA) where: Base-Base interactions energy: -766.424 where: short stacking energy: -318.446 Base-Backbone interact. energy: -0.246 local terms energy: -377.902139 where: bonds (distance) C4'-P energy: -66.954 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -113.269 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1088.129282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.129282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.230097 (E_RNA) where: Base-Base interactions energy: -757.495 where: short stacking energy: -319.425 Base-Backbone interact. energy: -1.129 local terms energy: -333.606422 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -102.602 Dist. restrs. and SS energy: 4.101 (S_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: 69 Temperature: 1.200000 Total energy: -1036.047225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.047225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.855519 (E_RNA) where: Base-Base interactions energy: -712.756 where: short stacking energy: -301.985 Base-Backbone interact. energy: 0.120 local terms energy: -331.219570 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -980.174107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.174107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.294916 (E_RNA) where: Base-Base interactions energy: -651.030 where: short stacking energy: -263.451 Base-Backbone interact. energy: -2.141 local terms energy: -329.123707 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -84.677 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -942.176393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.176393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.395012 (E_RNA) where: Base-Base interactions energy: -647.777 where: short stacking energy: -273.306 Base-Backbone interact. energy: -0.235 local terms energy: -296.383144 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -83.334 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -855.182070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.182070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.753608 (E_RNA) where: Base-Base interactions energy: -575.731 where: short stacking energy: -230.606 Base-Backbone interact. energy: -0.900 local terms energy: -291.122397 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1303.965087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.965087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.340906 (E_RNA) where: Base-Base interactions energy: -898.881 where: short stacking energy: -394.045 Base-Backbone interact. energy: -1.761 local terms energy: -406.699500 where: bonds (distance) C4'-P energy: -75.225 bonds (distance) P-C4' energy: -70.798 flat angles C4'-P-C4' energy: -82.703 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -116.564 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1241.330315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.330315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.250211 (E_RNA) where: Base-Base interactions energy: -818.450 where: short stacking energy: -360.783 Base-Backbone interact. energy: -2.690 local terms energy: -423.110491 where: bonds (distance) C4'-P energy: -74.170 bonds (distance) P-C4' energy: -72.549 flat angles C4'-P-C4' energy: -86.337 flat angles P-C4'-P energy: -70.160 tors. eta vs tors. theta energy: -119.895 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1209.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.549583 (E_RNA) where: Base-Base interactions energy: -835.014 where: short stacking energy: -357.386 Base-Backbone interact. energy: -2.935 local terms energy: -380.600146 where: bonds (distance) C4'-P energy: -71.654 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -84.653 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -114.381 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1146.685618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.685618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.312754 (E_RNA) where: Base-Base interactions energy: -774.896 where: short stacking energy: -341.015 Base-Backbone interact. energy: 2.151 local terms energy: -377.568270 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -56.188 tors. eta vs tors. theta energy: -101.349 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1149.686338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.686338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.588591 (E_RNA) where: Base-Base interactions energy: -775.405 where: short stacking energy: -334.945 Base-Backbone interact. energy: 0.974 local terms energy: -378.156849 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -85.006 flat angles P-C4'-P energy: -61.530 tors. eta vs tors. theta energy: -111.250 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1098.877830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.877830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.563747 (E_RNA) where: Base-Base interactions energy: -753.497 where: short stacking energy: -348.872 Base-Backbone interact. energy: 0.932 local terms energy: -349.998345 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -110.066 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -983.570584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.570584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.830279 (E_RNA) where: Base-Base interactions energy: -657.606 where: short stacking energy: -286.306 Base-Backbone interact. energy: -0.254 local terms energy: -335.970002 where: bonds (distance) C4'-P energy: -65.400 bonds (distance) P-C4' energy: -71.316 flat angles C4'-P-C4' energy: -80.266 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -77.426 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -947.695759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.695759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.731370 (E_RNA) where: Base-Base interactions energy: -638.734 where: short stacking energy: -277.799 Base-Backbone interact. energy: 2.248 local terms energy: -316.244904 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -78.483 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -72.911 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -957.330616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.330616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.676005 (E_RNA) where: Base-Base interactions energy: -628.312 where: short stacking energy: -265.127 Base-Backbone interact. energy: -2.419 local terms energy: -329.944924 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -71.424 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -77.754 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -892.381655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.381655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.672254 (E_RNA) where: Base-Base interactions energy: -617.343 where: short stacking energy: -254.417 Base-Backbone interact. energy: 2.506 local terms energy: -286.835884 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -77.067 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1322.478746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.478746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.470675 (E_RNA) where: Base-Base interactions energy: -891.677 where: short stacking energy: -401.063 Base-Backbone interact. energy: -0.342 local terms energy: -433.451269 where: bonds (distance) C4'-P energy: -77.215 bonds (distance) P-C4' energy: -80.668 flat angles C4'-P-C4' energy: -85.684 flat angles P-C4'-P energy: -69.520 tors. eta vs tors. theta energy: -120.365 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1235.394491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.394491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.779237 (E_RNA) where: Base-Base interactions energy: -824.493 where: short stacking energy: -371.315 Base-Backbone interact. energy: -0.931 local terms energy: -413.354914 where: bonds (distance) C4'-P energy: -72.317 bonds (distance) P-C4' energy: -76.605 flat angles C4'-P-C4' energy: -82.770 flat angles P-C4'-P energy: -61.623 tors. eta vs tors. theta energy: -120.040 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1207.616379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.616379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.263008 (E_RNA) where: Base-Base interactions energy: -823.623 where: short stacking energy: -355.348 Base-Backbone interact. energy: 0.458 local terms energy: -393.097054 where: bonds (distance) C4'-P energy: -76.797 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -81.029 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -112.556 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1160.928262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.928262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.648307 (E_RNA) where: Base-Base interactions energy: -806.182 where: short stacking energy: -339.004 Base-Backbone interact. energy: -1.666 local terms energy: -358.800292 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -72.849 flat angles C4'-P-C4' energy: -76.484 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -97.022 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1136.384603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.384603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.127525 (E_RNA) where: Base-Base interactions energy: -764.873 where: short stacking energy: -346.658 Base-Backbone interact. energy: -1.240 local terms energy: -376.014532 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -84.544 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -117.034 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1088.037281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.037281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.778050 (E_RNA) where: Base-Base interactions energy: -747.228 where: short stacking energy: -317.647 Base-Backbone interact. energy: -1.672 local terms energy: -342.877925 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -73.058 flat angles C4'-P-C4' energy: -69.719 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -91.790 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1025.506577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.506577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.494368 (E_RNA) where: Base-Base interactions energy: -687.873 where: short stacking energy: -312.409 Base-Backbone interact. energy: 3.742 local terms energy: -347.362850 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -75.834 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -56.183 tors. eta vs tors. theta energy: -88.381 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -948.478972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.478972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.558673 (E_RNA) where: Base-Base interactions energy: -639.234 where: short stacking energy: -277.136 Base-Backbone interact. energy: -0.547 local terms energy: -310.777627 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -67.142 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -904.891650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.891650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.079766 (E_RNA) where: Base-Base interactions energy: -611.308 where: short stacking energy: -257.339 Base-Backbone interact. energy: -0.731 local terms energy: -296.040780 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -66.438 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -883.159045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.159045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.881424 (E_RNA) where: Base-Base interactions energy: -592.737 where: short stacking energy: -221.807 Base-Backbone interact. energy: 2.392 local terms energy: -296.536424 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -76.360 flat angles C4'-P-C4' energy: -68.232 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1311.396418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.396418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.709178 (E_RNA) where: Base-Base interactions energy: -882.855 where: short stacking energy: -390.037 Base-Backbone interact. energy: -1.120 local terms energy: -430.734282 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -74.899 flat angles C4'-P-C4' energy: -93.986 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -126.238 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1227.701297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.701297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.668191 (E_RNA) where: Base-Base interactions energy: -841.976 where: short stacking energy: -355.141 Base-Backbone interact. energy: -2.470 local terms energy: -387.222083 where: bonds (distance) C4'-P energy: -68.671 bonds (distance) P-C4' energy: -76.585 flat angles C4'-P-C4' energy: -76.537 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -110.968 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1206.400290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.400290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.492884 (E_RNA) where: Base-Base interactions energy: -829.302 where: short stacking energy: -342.196 Base-Backbone interact. energy: -1.818 local terms energy: -380.372782 where: bonds (distance) C4'-P energy: -68.018 bonds (distance) P-C4' energy: -75.537 flat angles C4'-P-C4' energy: -83.456 flat angles P-C4'-P energy: -55.149 tors. eta vs tors. theta energy: -98.213 Dist. restrs. and SS energy: 5.093 (S_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: 72 Temperature: 1.050000 Total energy: -1165.672649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.672649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.486481 (E_RNA) where: Base-Base interactions energy: -796.372 where: short stacking energy: -354.727 Base-Backbone interact. energy: -0.267 local terms energy: -378.846639 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -81.594 flat angles P-C4'-P energy: -56.371 tors. eta vs tors. theta energy: -103.813 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1115.969918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.969918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.017073 (E_RNA) where: Base-Base interactions energy: -771.208 where: short stacking energy: -315.458 Base-Backbone interact. energy: -1.490 local terms energy: -347.318920 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -70.074 flat angles C4'-P-C4' energy: -72.598 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -94.630 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1096.249465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.249465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.077385 (E_RNA) where: Base-Base interactions energy: -732.112 where: short stacking energy: -324.068 Base-Backbone interact. energy: -2.822 local terms energy: -367.143455 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -51.913 tors. eta vs tors. theta energy: -105.790 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1037.787674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.787674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.284380 (E_RNA) where: Base-Base interactions energy: -705.271 where: short stacking energy: -315.041 Base-Backbone interact. energy: -0.040 local terms energy: -337.973398 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -75.561 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -97.021 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -946.836495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.836495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.954028 (E_RNA) where: Base-Base interactions energy: -634.344 where: short stacking energy: -280.044 Base-Backbone interact. energy: 3.370 local terms energy: -320.979602 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -66.567 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -901.179383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.179383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.160967 (E_RNA) where: Base-Base interactions energy: -633.511 where: short stacking energy: -256.795 Base-Backbone interact. energy: 0.899 local terms energy: -272.548393 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -66.221 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -909.848977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.848977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.922273 (E_RNA) where: Base-Base interactions energy: -625.680 where: short stacking energy: -249.888 Base-Backbone interact. energy: 3.126 local terms energy: -290.368179 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1292.120084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.120084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.695026 (E_RNA) where: Base-Base interactions energy: -878.413 where: short stacking energy: -380.267 Base-Backbone interact. energy: 2.066 local terms energy: -419.347600 where: bonds (distance) C4'-P energy: -79.296 bonds (distance) P-C4' energy: -77.297 flat angles C4'-P-C4' energy: -86.486 flat angles P-C4'-P energy: -60.544 tors. eta vs tors. theta energy: -115.725 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1263.274959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.274959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.902894 (E_RNA) where: Base-Base interactions energy: -849.564 where: short stacking energy: -393.381 Base-Backbone interact. energy: -1.531 local terms energy: -416.808784 where: bonds (distance) C4'-P energy: -67.112 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -88.326 flat angles P-C4'-P energy: -62.214 tors. eta vs tors. theta energy: -122.500 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1215.251167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.251167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.294959 (E_RNA) where: Base-Base interactions energy: -834.734 where: short stacking energy: -348.931 Base-Backbone interact. energy: -2.020 local terms energy: -384.541555 where: bonds (distance) C4'-P energy: -77.050 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -83.337 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -103.209 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1165.016042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.016042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.499170 (E_RNA) where: Base-Base interactions energy: -804.259 where: short stacking energy: -350.424 Base-Backbone interact. energy: -0.578 local terms energy: -364.661880 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -74.581 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -102.253 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1162.713117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.713117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.857271 (E_RNA) where: Base-Base interactions energy: -794.343 where: short stacking energy: -341.139 Base-Backbone interact. energy: -1.208 local terms energy: -376.306521 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -90.439 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -101.412 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1052.689883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.689883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.955979 (E_RNA) where: Base-Base interactions energy: -724.756 where: short stacking energy: -307.816 Base-Backbone interact. energy: -0.574 local terms energy: -332.626916 where: bonds (distance) C4'-P energy: -70.476 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -94.938 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1060.131452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.131452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.423810 (E_RNA) where: Base-Base interactions energy: -735.040 where: short stacking energy: -334.116 Base-Backbone interact. energy: -1.442 local terms energy: -331.941756 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -104.587 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -910.742205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.742205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.297569 (E_RNA) where: Base-Base interactions energy: -602.284 where: short stacking energy: -251.606 Base-Backbone interact. energy: -2.731 local terms energy: -311.283150 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -77.292 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -72.992 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -931.396887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.396887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.059245 (E_RNA) where: Base-Base interactions energy: -636.921 where: short stacking energy: -258.037 Base-Backbone interact. energy: 0.965 local terms energy: -297.102772 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -71.422 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -867.891299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.891299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.938181 (E_RNA) where: Base-Base interactions energy: -584.603 where: short stacking energy: -228.608 Base-Backbone interact. energy: -0.616 local terms energy: -286.719565 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1293.383441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.383441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.027697 (E_RNA) where: Base-Base interactions energy: -884.971 where: short stacking energy: -392.859 Base-Backbone interact. energy: -1.088 local terms energy: -411.968313 where: bonds (distance) C4'-P energy: -73.937 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -91.201 flat angles P-C4'-P energy: -61.418 tors. eta vs tors. theta energy: -121.581 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1275.536609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.536609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.923823 (E_RNA) where: Base-Base interactions energy: -886.210 where: short stacking energy: -393.644 Base-Backbone interact. energy: 0.034 local terms energy: -392.748299 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -122.152 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1254.192505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.192505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.625449 (E_RNA) where: Base-Base interactions energy: -882.621 where: short stacking energy: -366.398 Base-Backbone interact. energy: -2.025 local terms energy: -372.979455 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -71.137 flat angles C4'-P-C4' energy: -76.134 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -107.240 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1149.654400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.654400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.797893 (E_RNA) where: Base-Base interactions energy: -779.627 where: short stacking energy: -348.721 Base-Backbone interact. energy: 0.640 local terms energy: -374.810658 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -86.665 flat angles P-C4'-P energy: -61.857 tors. eta vs tors. theta energy: -102.640 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1164.679792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.052096 (E_RNA) where: Base-Base interactions energy: -801.753 where: short stacking energy: -349.408 Base-Backbone interact. energy: -0.675 local terms energy: -368.624394 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -73.851 flat angles C4'-P-C4' energy: -81.879 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -108.704 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1019.499441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.499441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.098079 (E_RNA) where: Base-Base interactions energy: -695.941 where: short stacking energy: -297.812 Base-Backbone interact. energy: -1.512 local terms energy: -327.645737 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -93.238 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1033.001107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.001107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.104477 (E_RNA) where: Base-Base interactions energy: -720.724 where: short stacking energy: -293.769 Base-Backbone interact. energy: -0.101 local terms energy: -318.279605 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -78.394 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -89.056 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -920.384599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.384599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.925770 (E_RNA) where: Base-Base interactions energy: -616.904 where: short stacking energy: -267.045 Base-Backbone interact. energy: -0.204 local terms energy: -304.818229 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -68.435 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -939.474771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.474771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.612224 (E_RNA) where: Base-Base interactions energy: -641.146 where: short stacking energy: -275.827 Base-Backbone interact. energy: -0.445 local terms energy: -300.021149 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -73.962 flat angles C4'-P-C4' energy: -70.117 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -894.722100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.722100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.169474 (E_RNA) where: Base-Base interactions energy: -617.212 where: short stacking energy: -245.250 Base-Backbone interact. energy: -0.523 local terms energy: -278.435167 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1273.438329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.438329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.065865 (E_RNA) where: Base-Base interactions energy: -862.892 where: short stacking energy: -391.533 Base-Backbone interact. energy: -0.107 local terms energy: -415.067595 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -86.266 flat angles P-C4'-P energy: -64.971 tors. eta vs tors. theta energy: -126.587 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1272.155337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.155337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.079602 (E_RNA) where: Base-Base interactions energy: -872.672 where: short stacking energy: -393.546 Base-Backbone interact. energy: -0.220 local terms energy: -402.188218 where: bonds (distance) C4'-P energy: -79.477 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -79.772 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -117.177 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1251.940539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.940539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.997189 (E_RNA) where: Base-Base interactions energy: -857.696 where: short stacking energy: -370.788 Base-Backbone interact. energy: -1.046 local terms energy: -398.255326 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -77.537 flat angles C4'-P-C4' energy: -89.842 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -115.879 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1185.634381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.634381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.169577 (E_RNA) where: Base-Base interactions energy: -818.009 where: short stacking energy: -355.134 Base-Backbone interact. energy: -0.626 local terms energy: -375.534691 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -74.502 flat angles C4'-P-C4' energy: -89.376 flat angles P-C4'-P energy: -52.272 tors. eta vs tors. theta energy: -110.713 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1142.428186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.428186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.985603 (E_RNA) where: Base-Base interactions energy: -793.185 where: short stacking energy: -340.282 Base-Backbone interact. energy: -1.042 local terms energy: -352.758835 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -54.572 tors. eta vs tors. theta energy: -92.308 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1095.865879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.865879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.373228 (E_RNA) where: Base-Base interactions energy: -754.375 where: short stacking energy: -328.456 Base-Backbone interact. energy: -1.509 local terms energy: -343.489769 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -64.574 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -102.737 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -999.526431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.526431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.380018 (E_RNA) where: Base-Base interactions energy: -681.177 where: short stacking energy: -281.398 Base-Backbone interact. energy: 0.602 local terms energy: -323.804684 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -68.608 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -90.909 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -959.722571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.722571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.539617 (E_RNA) where: Base-Base interactions energy: -660.661 where: short stacking energy: -290.003 Base-Backbone interact. energy: -0.159 local terms energy: -304.719672 where: bonds (distance) C4'-P energy: -66.657 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -911.755824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.755824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.245222 (E_RNA) where: Base-Base interactions energy: -607.643 where: short stacking energy: -270.697 Base-Backbone interact. energy: 2.199 local terms energy: -315.801339 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -77.027 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -897.145737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.145737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.204201 (E_RNA) where: Base-Base interactions energy: -624.156 where: short stacking energy: -260.138 Base-Backbone interact. energy: -0.938 local terms energy: -279.110628 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -82.796 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1285.514815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.514815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.321149 (E_RNA) where: Base-Base interactions energy: -874.857 where: short stacking energy: -395.605 Base-Backbone interact. energy: 0.109 local terms energy: -415.573280 where: bonds (distance) C4'-P energy: -78.792 bonds (distance) P-C4' energy: -77.474 flat angles C4'-P-C4' energy: -83.284 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -116.279 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1262.585595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.585595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.220500 (E_RNA) where: Base-Base interactions energy: -870.534 where: short stacking energy: -376.028 Base-Backbone interact. energy: -1.051 local terms energy: -394.635561 where: bonds (distance) C4'-P energy: -67.189 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -60.913 tors. eta vs tors. theta energy: -107.872 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1245.128555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.128555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.901517 (E_RNA) where: Base-Base interactions energy: -857.894 where: short stacking energy: -386.393 Base-Backbone interact. energy: 3.730 local terms energy: -393.737382 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -82.854 flat angles C4'-P-C4' energy: -75.700 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -112.576 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1167.068566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.068566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.126031 (E_RNA) where: Base-Base interactions energy: -813.730 where: short stacking energy: -357.260 Base-Backbone interact. energy: 0.291 local terms energy: -361.687053 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -77.475 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -102.078 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1133.050458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.050458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.580380 (E_RNA) where: Base-Base interactions energy: -763.495 where: short stacking energy: -339.668 Base-Backbone interact. energy: 0.554 local terms energy: -373.639407 where: bonds (distance) C4'-P energy: -69.186 bonds (distance) P-C4' energy: -67.521 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -105.459 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1097.978568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.978568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.673935 (E_RNA) where: Base-Base interactions energy: -752.998 where: short stacking energy: -319.282 Base-Backbone interact. energy: -0.419 local terms energy: -347.257145 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -77.148 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -99.065 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -996.249573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.249573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.866155 (E_RNA) where: Base-Base interactions energy: -657.943 where: short stacking energy: -274.536 Base-Backbone interact. energy: -0.089 local terms energy: -345.834165 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -993.061539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.061539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.823784 (E_RNA) where: Base-Base interactions energy: -654.375 where: short stacking energy: -296.112 Base-Backbone interact. energy: 0.175 local terms energy: -348.622892 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -83.018 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -97.570 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -920.518885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.518885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.848002 (E_RNA) where: Base-Base interactions energy: -634.589 where: short stacking energy: -264.090 Base-Backbone interact. energy: -1.058 local terms energy: -289.201327 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -72.756 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -900.567202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.567202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.871539 (E_RNA) where: Base-Base interactions energy: -628.301 where: short stacking energy: -246.451 Base-Backbone interact. energy: -1.117 local terms energy: -275.453386 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -74.519 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1281.671163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.671163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.119815 (E_RNA) where: Base-Base interactions energy: -876.116 where: short stacking energy: -389.696 Base-Backbone interact. energy: 0.113 local terms energy: -410.116876 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -79.318 flat angles C4'-P-C4' energy: -84.794 flat angles P-C4'-P energy: -61.939 tors. eta vs tors. theta energy: -118.276 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1221.096190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.096190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.558925 (E_RNA) where: Base-Base interactions energy: -828.632 where: short stacking energy: -342.585 Base-Backbone interact. energy: -1.280 local terms energy: -396.646199 where: bonds (distance) C4'-P energy: -73.476 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -79.352 flat angles P-C4'-P energy: -63.697 tors. eta vs tors. theta energy: -112.129 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1213.703348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.703348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.905023 (E_RNA) where: Base-Base interactions energy: -839.352 where: short stacking energy: -349.669 Base-Backbone interact. energy: 0.188 local terms energy: -377.741297 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -79.896 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -104.935 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1165.778213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.778213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.570183 (E_RNA) where: Base-Base interactions energy: -805.935 where: short stacking energy: -345.570 Base-Backbone interact. energy: -0.936 local terms energy: -365.698769 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -77.391 flat angles P-C4'-P energy: -54.185 tors. eta vs tors. theta energy: -104.797 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1128.596476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.596476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.139837 (E_RNA) where: Base-Base interactions energy: -779.320 where: short stacking energy: -345.849 Base-Backbone interact. energy: 2.080 local terms energy: -359.899481 where: bonds (distance) C4'-P energy: -63.898 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -81.972 flat angles P-C4'-P energy: -56.194 tors. eta vs tors. theta energy: -99.964 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1101.298363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.298363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.775049 (E_RNA) where: Base-Base interactions energy: -746.041 where: short stacking energy: -310.871 Base-Backbone interact. energy: -0.721 local terms energy: -359.012441 where: bonds (distance) C4'-P energy: -69.327 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -109.251 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -978.316169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.316169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.910635 (E_RNA) where: Base-Base interactions energy: -663.065 where: short stacking energy: -286.445 Base-Backbone interact. energy: -1.182 local terms energy: -318.663715 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -89.836 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -990.307544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.307544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.865719 (E_RNA) where: Base-Base interactions energy: -680.202 where: short stacking energy: -289.769 Base-Backbone interact. energy: 1.279 local terms energy: -318.942857 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -77.793 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -83.132 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -913.709831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.709831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.829463 (E_RNA) where: Base-Base interactions energy: -642.464 where: short stacking energy: -280.902 Base-Backbone interact. energy: 4.070 local terms energy: -281.435641 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: 6.120 (S_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: 77 Temperature: 1.350000 Total energy: -826.258912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.258912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.346258 (E_RNA) where: Base-Base interactions energy: -580.245 where: short stacking energy: -236.372 Base-Backbone interact. energy: 0.296 local terms energy: -256.397543 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1286.910095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.910095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.508070 (E_RNA) where: Base-Base interactions energy: -867.267 where: short stacking energy: -398.401 Base-Backbone interact. energy: -0.962 local terms energy: -422.278899 where: bonds (distance) C4'-P energy: -77.573 bonds (distance) P-C4' energy: -72.881 flat angles C4'-P-C4' energy: -86.816 flat angles P-C4'-P energy: -58.834 tors. eta vs tors. theta energy: -126.176 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1232.202190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.202190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.849883 (E_RNA) where: Base-Base interactions energy: -841.200 where: short stacking energy: -350.630 Base-Backbone interact. energy: 0.253 local terms energy: -394.902795 where: bonds (distance) C4'-P energy: -77.572 bonds (distance) P-C4' energy: -81.671 flat angles C4'-P-C4' energy: -79.761 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -106.323 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1211.578808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.578808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.793537 (E_RNA) where: Base-Base interactions energy: -840.041 where: short stacking energy: -346.675 Base-Backbone interact. energy: 2.460 local terms energy: -377.212364 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -79.747 flat angles C4'-P-C4' energy: -79.169 flat angles P-C4'-P energy: -54.669 tors. eta vs tors. theta energy: -105.463 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1185.523281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.523281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.773065 (E_RNA) where: Base-Base interactions energy: -813.615 where: short stacking energy: -355.638 Base-Backbone interact. energy: 0.135 local terms energy: -380.293202 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -57.135 tors. eta vs tors. theta energy: -115.973 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1105.674586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.674586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.025019 (E_RNA) where: Base-Base interactions energy: -760.111 where: short stacking energy: -339.011 Base-Backbone interact. energy: -0.431 local terms energy: -349.482703 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -113.101 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1114.217464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.217464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.434556 (E_RNA) where: Base-Base interactions energy: -764.916 where: short stacking energy: -340.773 Base-Backbone interact. energy: -0.363 local terms energy: -353.155718 where: bonds (distance) C4'-P energy: -74.737 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -102.569 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1012.534249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.534249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.523020 (E_RNA) where: Base-Base interactions energy: -680.707 where: short stacking energy: -295.944 Base-Backbone interact. energy: -0.302 local terms energy: -341.513692 where: bonds (distance) C4'-P energy: -65.818 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -69.719 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -86.074 Dist. restrs. and SS energy: 9.989 (S_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: 78 Temperature: 1.250000 Total energy: -965.206091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.206091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.175874 (E_RNA) where: Base-Base interactions energy: -658.175 where: short stacking energy: -274.150 Base-Backbone interact. energy: -0.729 local terms energy: -309.271903 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -84.585 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -889.934313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.934313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.265631 (E_RNA) where: Base-Base interactions energy: -595.550 where: short stacking energy: -234.716 Base-Backbone interact. energy: 1.014 local terms energy: -300.730388 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -925.878832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.878832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.603072 (E_RNA) where: Base-Base interactions energy: -626.010 where: short stacking energy: -267.945 Base-Backbone interact. energy: -0.259 local terms energy: -305.333647 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -80.546 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1272.651977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.651977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.797135 (E_RNA) where: Base-Base interactions energy: -855.945 where: short stacking energy: -394.357 Base-Backbone interact. energy: 0.235 local terms energy: -421.086831 where: bonds (distance) C4'-P energy: -80.129 bonds (distance) P-C4' energy: -77.644 flat angles C4'-P-C4' energy: -84.768 flat angles P-C4'-P energy: -65.027 tors. eta vs tors. theta energy: -113.519 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1245.265710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.265710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.079645 (E_RNA) where: Base-Base interactions energy: -854.914 where: short stacking energy: -379.024 Base-Backbone interact. energy: -0.631 local terms energy: -396.534531 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -75.615 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -56.186 tors. eta vs tors. theta energy: -113.013 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1221.638782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.638782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.301217 (E_RNA) where: Base-Base interactions energy: -842.430 where: short stacking energy: -360.218 Base-Backbone interact. energy: -1.060 local terms energy: -381.811137 where: bonds (distance) C4'-P energy: -79.283 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -52.862 tors. eta vs tors. theta energy: -107.864 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1143.249837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.249837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.574525 (E_RNA) where: Base-Base interactions energy: -781.948 where: short stacking energy: -340.586 Base-Backbone interact. energy: 0.382 local terms energy: -366.007877 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -72.570 flat angles C4'-P-C4' energy: -80.842 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -99.459 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1124.457958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.457958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.096119 (E_RNA) where: Base-Base interactions energy: -790.577 where: short stacking energy: -332.808 Base-Backbone interact. energy: 1.625 local terms energy: -344.144357 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -79.888 flat angles P-C4'-P energy: -45.668 tors. eta vs tors. theta energy: -103.303 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1084.973331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.973331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.818279 (E_RNA) where: Base-Base interactions energy: -751.616 where: short stacking energy: -314.029 Base-Backbone interact. energy: 0.917 local terms energy: -338.118745 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -67.977 flat angles C4'-P-C4' energy: -73.944 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -93.243 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -997.887280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.887280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.910802 (E_RNA) where: Base-Base interactions energy: -663.268 where: short stacking energy: -276.552 Base-Backbone interact. energy: 1.212 local terms energy: -344.854415 where: bonds (distance) C4'-P energy: -64.991 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -77.725 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -962.031118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.031118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.535430 (E_RNA) where: Base-Base interactions energy: -645.499 where: short stacking energy: -275.646 Base-Backbone interact. energy: -1.636 local terms energy: -316.399521 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -80.800 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -887.600762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.600762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.452577 (E_RNA) where: Base-Base interactions energy: -596.438 where: short stacking energy: -254.963 Base-Backbone interact. energy: -0.419 local terms energy: -295.595882 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -911.322698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.322698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.209045 (E_RNA) where: Base-Base interactions energy: -613.180 where: short stacking energy: -247.932 Base-Backbone interact. energy: 0.500 local terms energy: -300.530018 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1279.149625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.149625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.883306 (E_RNA) where: Base-Base interactions energy: -857.347 where: short stacking energy: -381.999 Base-Backbone interact. energy: -1.427 local terms energy: -425.109451 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -81.814 flat angles C4'-P-C4' energy: -92.398 flat angles P-C4'-P energy: -60.123 tors. eta vs tors. theta energy: -121.906 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1255.962809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.962809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.746336 (E_RNA) where: Base-Base interactions energy: -872.483 where: short stacking energy: -374.887 Base-Backbone interact. energy: -1.087 local terms energy: -388.177067 where: bonds (distance) C4'-P energy: -75.493 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -78.662 flat angles P-C4'-P energy: -59.512 tors. eta vs tors. theta energy: -107.629 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1205.425307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.425307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.381041 (E_RNA) where: Base-Base interactions energy: -838.869 where: short stacking energy: -346.359 Base-Backbone interact. energy: -1.581 local terms energy: -367.930839 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -111.891 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1149.364364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.364364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.064022 (E_RNA) where: Base-Base interactions energy: -799.512 where: short stacking energy: -343.314 Base-Backbone interact. energy: 0.610 local terms energy: -355.162469 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -103.080 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1149.318271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.318271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.266954 (E_RNA) where: Base-Base interactions energy: -797.737 where: short stacking energy: -337.386 Base-Backbone interact. energy: -1.709 local terms energy: -361.820276 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -76.962 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -101.954 Dist. restrs. and SS energy: 11.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1095.022574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.022574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.906450 (E_RNA) where: Base-Base interactions energy: -743.177 where: short stacking energy: -320.940 Base-Backbone interact. energy: 0.061 local terms energy: -357.790487 where: bonds (distance) C4'-P energy: -73.970 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -966.656877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.656877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.871621 (E_RNA) where: Base-Base interactions energy: -647.908 where: short stacking energy: -265.987 Base-Backbone interact. energy: 0.412 local terms energy: -325.375930 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -74.085 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -82.252 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1006.173042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.173042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.448477 (E_RNA) where: Base-Base interactions energy: -661.271 where: short stacking energy: -274.558 Base-Backbone interact. energy: 0.321 local terms energy: -346.498389 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -71.984 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -92.698 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -903.047599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.047599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.706688 (E_RNA) where: Base-Base interactions energy: -602.388 where: short stacking energy: -269.020 Base-Backbone interact. energy: -0.186 local terms energy: -308.133084 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -73.960 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -888.669860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.669860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.489206 (E_RNA) where: Base-Base interactions energy: -624.834 where: short stacking energy: -256.965 Base-Backbone interact. energy: 0.317 local terms energy: -267.971627 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1293.596043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.596043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.305436 (E_RNA) where: Base-Base interactions energy: -877.620 where: short stacking energy: -403.740 Base-Backbone interact. energy: -0.723 local terms energy: -419.962536 where: bonds (distance) C4'-P energy: -67.956 bonds (distance) P-C4' energy: -78.430 flat angles C4'-P-C4' energy: -92.893 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -124.196 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1252.491381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.491381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.259592 (E_RNA) where: Base-Base interactions energy: -869.193 where: short stacking energy: -372.897 Base-Backbone interact. energy: -1.230 local terms energy: -387.837233 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -81.125 flat angles P-C4'-P energy: -57.221 tors. eta vs tors. theta energy: -110.275 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1200.371245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.371245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.979490 (E_RNA) where: Base-Base interactions energy: -817.473 where: short stacking energy: -362.395 Base-Backbone interact. energy: 0.354 local terms energy: -386.860905 where: bonds (distance) C4'-P energy: -73.099 bonds (distance) P-C4' energy: -74.336 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -111.560 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1150.771445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.771445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.951771 (E_RNA) where: Base-Base interactions energy: -790.625 where: short stacking energy: -336.459 Base-Backbone interact. energy: -1.081 local terms energy: -363.245669 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -71.044 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -94.258 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. 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: -1152.934746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.934746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.181881 (E_RNA) where: Base-Base interactions energy: -796.946 where: short stacking energy: -343.909 Base-Backbone interact. energy: 0.014 local terms energy: -364.249795 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -112.050 Dist. restrs. and SS energy: 8.247 (S_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: 81 Temperature: 1.150000 Total energy: -1095.939321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.939321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.841970 (E_RNA) where: Base-Base interactions energy: -741.949 where: short stacking energy: -325.786 Base-Backbone interact. energy: 2.753 local terms energy: -362.646469 where: bonds (distance) C4'-P energy: -69.677 bonds (distance) P-C4' energy: -73.395 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -100.954 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -996.624707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.624707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.329356 (E_RNA) where: Base-Base interactions energy: -677.864 where: short stacking energy: -293.636 Base-Backbone interact. energy: -1.266 local terms energy: -320.199166 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -84.533 Dist. restrs. and SS energy: 2.705 (S_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: 81 Temperature: 1.250000 Total energy: -995.366533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.366533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.624614 (E_RNA) where: Base-Base interactions energy: -660.926 where: short stacking energy: -271.518 Base-Backbone interact. energy: 2.844 local terms energy: -340.542916 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -73.001 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -89.528 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -896.606394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.606394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.397330 (E_RNA) where: Base-Base interactions energy: -620.854 where: short stacking energy: -246.687 Base-Backbone interact. energy: -2.968 local terms energy: -278.576021 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -881.055628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.055628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.091103 (E_RNA) where: Base-Base interactions energy: -581.042 where: short stacking energy: -244.409 Base-Backbone interact. energy: -0.774 local terms energy: -307.275350 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -70.354 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1269.599862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.599862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.208504 (E_RNA) where: Base-Base interactions energy: -864.541 where: short stacking energy: -364.808 Base-Backbone interact. energy: 0.708 local terms energy: -412.375236 where: bonds (distance) C4'-P energy: -81.212 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -86.559 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -114.596 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1268.323028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.323028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.758686 (E_RNA) where: Base-Base interactions energy: -873.606 where: short stacking energy: -385.860 Base-Backbone interact. energy: -0.499 local terms energy: -398.653622 where: bonds (distance) C4'-P energy: -69.715 bonds (distance) P-C4' energy: -83.736 flat angles C4'-P-C4' energy: -77.474 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -116.345 Dist. restrs. and SS energy: 4.436 (S_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: 82 Temperature: 1.000000 Total energy: -1203.849212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.849212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.319066 (E_RNA) where: Base-Base interactions energy: -834.141 where: short stacking energy: -356.371 Base-Backbone interact. energy: -1.082 local terms energy: -373.095484 where: bonds (distance) C4'-P energy: -68.987 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -108.137 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1137.193942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.193942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.266186 (E_RNA) where: Base-Base interactions energy: -762.080 where: short stacking energy: -336.163 Base-Backbone interact. energy: 0.653 local terms energy: -378.838969 where: bonds (distance) C4'-P energy: -71.530 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -83.240 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -99.870 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. 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: -1132.148990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.148990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.468235 (E_RNA) where: Base-Base interactions energy: -748.401 where: short stacking energy: -305.236 Base-Backbone interact. energy: -0.309 local terms energy: -390.757651 where: bonds (distance) C4'-P energy: -75.502 bonds (distance) P-C4' energy: -71.392 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1100.412022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.412022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.375415 (E_RNA) where: Base-Base interactions energy: -741.105 where: short stacking energy: -316.319 Base-Backbone interact. energy: -0.632 local terms energy: -363.638064 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -78.809 flat angles C4'-P-C4' energy: -79.720 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -92.420 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1005.397155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.397155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.452770 (E_RNA) where: Base-Base interactions energy: -689.114 where: short stacking energy: -302.839 Base-Backbone interact. energy: -0.063 local terms energy: -319.275526 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -85.052 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -997.292118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.292118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.579447 (E_RNA) where: Base-Base interactions energy: -672.333 where: short stacking energy: -298.350 Base-Backbone interact. energy: -0.836 local terms energy: -325.410137 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -56.399 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -895.515554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.515554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.093061 (E_RNA) where: Base-Base interactions energy: -624.057 where: short stacking energy: -269.976 Base-Backbone interact. energy: -1.107 local terms energy: -277.929051 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -892.377136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.377136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.666507 (E_RNA) where: Base-Base interactions energy: -604.641 where: short stacking energy: -237.633 Base-Backbone interact. energy: -1.791 local terms energy: -289.234540 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1307.419745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.419745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.271876 (E_RNA) where: Base-Base interactions energy: -906.192 where: short stacking energy: -417.287 Base-Backbone interact. energy: -0.869 local terms energy: -412.210978 where: bonds (distance) C4'-P energy: -68.920 bonds (distance) P-C4' energy: -78.774 flat angles C4'-P-C4' energy: -84.285 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -123.237 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1243.047887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.047887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.168159 (E_RNA) where: Base-Base interactions energy: -855.096 where: short stacking energy: -388.684 Base-Backbone interact. energy: 2.667 local terms energy: -393.738850 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -60.143 tors. eta vs tors. theta energy: -123.206 Dist. restrs. and SS energy: 3.120 (S_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: 83 Temperature: 1.000000 Total energy: -1232.892486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.892486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.783689 (E_RNA) where: Base-Base interactions energy: -860.127 where: short stacking energy: -368.215 Base-Backbone interact. energy: 0.330 local terms energy: -376.986376 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -80.807 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -113.625 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1135.645004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.645004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.033107 (E_RNA) where: Base-Base interactions energy: -777.203 where: short stacking energy: -340.703 Base-Backbone interact. energy: 0.072 local terms energy: -362.902997 where: bonds (distance) C4'-P energy: -65.329 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -98.163 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1151.798064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.798064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.247938 (E_RNA) where: Base-Base interactions energy: -791.484 where: short stacking energy: -337.370 Base-Backbone interact. energy: -0.256 local terms energy: -368.507711 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -52.887 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1077.021080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.021080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.303224 (E_RNA) where: Base-Base interactions energy: -710.822 where: short stacking energy: -309.152 Base-Backbone interact. energy: -1.485 local terms energy: -371.995431 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -84.473 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -98.598 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1036.903918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.903918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.454333 (E_RNA) where: Base-Base interactions energy: -696.409 where: short stacking energy: -303.363 Base-Backbone interact. energy: 1.087 local terms energy: -343.132135 where: bonds (distance) C4'-P energy: -65.063 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -80.379 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -88.681 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -956.131005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.131005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.393030 (E_RNA) where: Base-Base interactions energy: -643.839 where: short stacking energy: -274.674 Base-Backbone interact. energy: -1.457 local terms energy: -315.096163 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -71.113 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -918.861883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.861883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.513753 (E_RNA) where: Base-Base interactions energy: -620.110 where: short stacking energy: -266.637 Base-Backbone interact. energy: -0.254 local terms energy: -302.149994 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -80.418 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -882.377363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.377363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.951736 (E_RNA) where: Base-Base interactions energy: -600.723 where: short stacking energy: -250.189 Base-Backbone interact. energy: 0.345 local terms energy: -286.574029 where: bonds (distance) C4'-P energy: -69.067 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -66.001 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1283.848624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.848624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.763231 (E_RNA) where: Base-Base interactions energy: -879.736 where: short stacking energy: -373.457 Base-Backbone interact. energy: -2.049 local terms energy: -409.977677 where: bonds (distance) C4'-P energy: -74.227 bonds (distance) P-C4' energy: -79.022 flat angles C4'-P-C4' energy: -78.098 flat angles P-C4'-P energy: -59.739 tors. eta vs tors. theta energy: -118.891 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1237.662638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.662638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.461781 (E_RNA) where: Base-Base interactions energy: -841.818 where: short stacking energy: -373.616 Base-Backbone interact. energy: -1.010 local terms energy: -398.633646 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -83.434 flat angles P-C4'-P energy: -60.351 tors. eta vs tors. theta energy: -110.709 Dist. restrs. and SS energy: 3.799 (S_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: 84 Temperature: 1.000000 Total energy: -1227.888446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.888446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.140973 (E_RNA) where: Base-Base interactions energy: -836.931 where: short stacking energy: -373.572 Base-Backbone interact. energy: -1.047 local terms energy: -394.162443 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -71.335 flat angles C4'-P-C4' energy: -86.391 flat angles P-C4'-P energy: -54.022 tors. eta vs tors. theta energy: -122.357 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1173.683274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.683274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.374624 (E_RNA) where: Base-Base interactions energy: -795.697 where: short stacking energy: -341.811 Base-Backbone interact. energy: 0.256 local terms energy: -384.933207 where: bonds (distance) C4'-P energy: -69.818 bonds (distance) P-C4' energy: -72.430 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -61.269 tors. eta vs tors. theta energy: -107.385 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1136.663545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.663545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.542196 (E_RNA) where: Base-Base interactions energy: -767.403 where: short stacking energy: -316.758 Base-Backbone interact. energy: -1.536 local terms energy: -379.603429 where: bonds (distance) C4'-P energy: -68.407 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -108.048 Dist. restrs. and SS energy: 11.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1100.002795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.002795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.987172 (E_RNA) where: Base-Base interactions energy: -756.682 where: short stacking energy: -336.779 Base-Backbone interact. energy: 0.089 local terms energy: -346.394369 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -72.125 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -101.843 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1013.322805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.322805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.367998 (E_RNA) where: Base-Base interactions energy: -696.280 where: short stacking energy: -286.440 Base-Backbone interact. energy: -0.028 local terms energy: -319.060117 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -70.965 flat angles C4'-P-C4' energy: -73.326 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -79.829 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -961.365011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.365011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.302604 (E_RNA) where: Base-Base interactions energy: -654.366 where: short stacking energy: -276.532 Base-Backbone interact. energy: -0.675 local terms energy: -307.261791 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -68.624 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -886.047631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.047631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.165554 (E_RNA) where: Base-Base interactions energy: -610.974 where: short stacking energy: -261.323 Base-Backbone interact. energy: 0.041 local terms energy: -282.232006 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -849.686984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.686984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.500436 (E_RNA) where: Base-Base interactions energy: -583.010 where: short stacking energy: -210.108 Base-Backbone interact. energy: 2.820 local terms energy: -271.310016 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1290.941396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.941396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.504684 (E_RNA) where: Base-Base interactions energy: -883.615 where: short stacking energy: -382.129 Base-Backbone interact. energy: -1.449 local terms energy: -414.441148 where: bonds (distance) C4'-P energy: -74.901 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -88.886 flat angles P-C4'-P energy: -64.034 tors. eta vs tors. theta energy: -116.064 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1251.864380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.864380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.333749 (E_RNA) where: Base-Base interactions energy: -859.489 where: short stacking energy: -399.856 Base-Backbone interact. energy: -1.713 local terms energy: -395.131269 where: bonds (distance) C4'-P energy: -71.130 bonds (distance) P-C4' energy: -73.444 flat angles C4'-P-C4' energy: -80.878 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -118.804 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1206.386651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.386651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.746810 (E_RNA) where: Base-Base interactions energy: -810.416 where: short stacking energy: -376.825 Base-Backbone interact. energy: -1.086 local terms energy: -398.244927 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -77.750 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -56.839 tors. eta vs tors. theta energy: -121.867 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1154.222531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.888461 (E_RNA) where: Base-Base interactions energy: -800.142 where: short stacking energy: -353.739 Base-Backbone interact. energy: -0.680 local terms energy: -367.067107 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -114.132 Dist. restrs. and SS energy: 13.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1147.323049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.323049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.883188 (E_RNA) where: Base-Base interactions energy: -792.709 where: short stacking energy: -344.856 Base-Backbone interact. energy: 0.554 local terms energy: -366.728587 where: bonds (distance) C4'-P energy: -77.173 bonds (distance) P-C4' energy: -71.747 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -100.830 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1126.038422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.038422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.691284 (E_RNA) where: Base-Base interactions energy: -794.401 where: short stacking energy: -326.969 Base-Backbone interact. energy: -0.901 local terms energy: -338.388847 where: bonds (distance) C4'-P energy: -61.866 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -102.942 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1046.408891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.408891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.992141 (E_RNA) where: Base-Base interactions energy: -700.319 where: short stacking energy: -322.963 Base-Backbone interact. energy: 0.548 local terms energy: -348.220736 where: bonds (distance) C4'-P energy: -67.476 bonds (distance) P-C4' energy: -77.058 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -97.829 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -950.890164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.890164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.389273 (E_RNA) where: Base-Base interactions energy: -668.878 where: short stacking energy: -283.677 Base-Backbone interact. energy: -1.073 local terms energy: -282.438016 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -80.421 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -941.800598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.800598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.516145 (E_RNA) where: Base-Base interactions energy: -632.872 where: short stacking energy: -255.811 Base-Backbone interact. energy: 1.962 local terms energy: -316.605914 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -72.751 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -77.353 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -869.747516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.747516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.549951 (E_RNA) where: Base-Base interactions energy: -596.015 where: short stacking energy: -257.389 Base-Backbone interact. energy: -1.457 local terms energy: -275.078358 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1277.364310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.364310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.057533 (E_RNA) where: Base-Base interactions energy: -881.867 where: short stacking energy: -400.947 Base-Backbone interact. energy: -0.513 local terms energy: -404.677023 where: bonds (distance) C4'-P energy: -67.898 bonds (distance) P-C4' energy: -73.847 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -122.648 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1250.648409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.648409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.132261 (E_RNA) where: Base-Base interactions energy: -851.933 where: short stacking energy: -381.359 Base-Backbone interact. energy: 0.365 local terms energy: -402.564260 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -82.649 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -115.531 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1204.959391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.959391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.540616 (E_RNA) where: Base-Base interactions energy: -818.014 where: short stacking energy: -369.924 Base-Backbone interact. energy: 3.103 local terms energy: -393.630007 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -82.590 flat angles P-C4'-P energy: -57.925 tors. eta vs tors. theta energy: -117.395 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1166.131503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.131503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.471160 (E_RNA) where: Base-Base interactions energy: -790.080 where: short stacking energy: -339.306 Base-Backbone interact. energy: -0.135 local terms energy: -383.256148 where: bonds (distance) C4'-P energy: -65.004 bonds (distance) P-C4' energy: -76.142 flat angles C4'-P-C4' energy: -88.145 flat angles P-C4'-P energy: -51.764 tors. eta vs tors. theta energy: -102.201 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1175.354998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.354998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.008082 (E_RNA) where: Base-Base interactions energy: -809.037 where: short stacking energy: -355.787 Base-Backbone interact. energy: 1.877 local terms energy: -373.847939 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -75.823 flat angles C4'-P-C4' energy: -80.398 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -111.306 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1132.473141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.473141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.599256 (E_RNA) where: Base-Base interactions energy: -775.329 where: short stacking energy: -342.684 Base-Backbone interact. energy: -1.127 local terms energy: -366.143641 where: bonds (distance) C4'-P energy: -72.913 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -78.955 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -102.611 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1019.738295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.961458 (E_RNA) where: Base-Base interactions energy: -689.010 where: short stacking energy: -292.428 Base-Backbone interact. energy: -2.110 local terms energy: -330.840977 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -79.914 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -84.523 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -969.982936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.982936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.975805 (E_RNA) where: Base-Base interactions energy: -639.167 where: short stacking energy: -284.533 Base-Backbone interact. energy: -1.527 local terms energy: -331.282625 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -84.400 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -955.036377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.036377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.371356 (E_RNA) where: Base-Base interactions energy: -660.593 where: short stacking energy: -285.468 Base-Backbone interact. energy: -1.802 local terms energy: -294.975581 where: bonds (distance) C4'-P energy: -71.365 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -86.281 Dist. restrs. and SS energy: 2.335 (S_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: 86 Temperature: 1.350000 Total energy: -923.661049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.661049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.191125 (E_RNA) where: Base-Base interactions energy: -638.303 where: short stacking energy: -271.254 Base-Backbone interact. energy: 0.413 local terms energy: -291.301741 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -71.437 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 5.530 (S_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: 87 Temperature: 0.900000 Total energy: -1296.982044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.982044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.944766 (E_RNA) where: Base-Base interactions energy: -896.492 where: short stacking energy: -382.787 Base-Backbone interact. energy: 0.510 local terms energy: -409.963006 where: bonds (distance) C4'-P energy: -77.709 bonds (distance) P-C4' energy: -77.764 flat angles C4'-P-C4' energy: -80.479 flat angles P-C4'-P energy: -57.751 tors. eta vs tors. theta energy: -116.260 Dist. restrs. and SS energy: 8.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1269.221599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.221599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.589280 (E_RNA) where: Base-Base interactions energy: -846.724 where: short stacking energy: -389.732 Base-Backbone interact. energy: 0.785 local terms energy: -427.649522 where: bonds (distance) C4'-P energy: -81.564 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -82.719 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -130.550 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1219.661519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.661519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.567395 (E_RNA) where: Base-Base interactions energy: -830.120 where: short stacking energy: -346.177 Base-Backbone interact. energy: 0.909 local terms energy: -393.355988 where: bonds (distance) C4'-P energy: -71.228 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -59.298 tors. eta vs tors. theta energy: -105.303 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1165.870850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.870850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.889624 (E_RNA) where: Base-Base interactions energy: -783.848 where: short stacking energy: -339.019 Base-Backbone interact. energy: -0.237 local terms energy: -389.804970 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -80.012 flat angles C4'-P-C4' energy: -76.233 flat angles P-C4'-P energy: -65.231 tors. eta vs tors. theta energy: -110.648 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1113.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.276047 (E_RNA) where: Base-Base interactions energy: -755.729 where: short stacking energy: -328.099 Base-Backbone interact. energy: -1.053 local terms energy: -365.493448 where: bonds (distance) C4'-P energy: -71.629 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -76.070 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -100.649 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1090.169188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.169188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.852099 (E_RNA) where: Base-Base interactions energy: -746.480 where: short stacking energy: -315.032 Base-Backbone interact. energy: 1.791 local terms energy: -353.163855 where: bonds (distance) C4'-P energy: -64.468 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -79.195 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -99.484 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1015.767251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.767251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.290877 (E_RNA) where: Base-Base interactions energy: -683.749 where: short stacking energy: -278.430 Base-Backbone interact. energy: 2.675 local terms energy: -338.216738 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -76.646 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -89.114 Dist. restrs. and SS energy: 3.524 (S_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: 87 Temperature: 1.250000 Total energy: -966.682990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.682990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.617278 (E_RNA) where: Base-Base interactions energy: -657.154 where: short stacking energy: -270.364 Base-Backbone interact. energy: 0.399 local terms energy: -311.862087 where: bonds (distance) C4'-P energy: -62.166 bonds (distance) P-C4' energy: -69.111 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -916.208004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.208004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.143756 (E_RNA) where: Base-Base interactions energy: -610.778 where: short stacking energy: -252.294 Base-Backbone interact. energy: -0.183 local terms energy: -309.182642 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -90.148 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -894.984899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.984899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.882724 (E_RNA) where: Base-Base interactions energy: -629.673 where: short stacking energy: -243.027 Base-Backbone interact. energy: -0.668 local terms energy: -273.541525 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1295.483693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.483693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.622657 (E_RNA) where: Base-Base interactions energy: -880.416 where: short stacking energy: -391.009 Base-Backbone interact. energy: -1.842 local terms energy: -420.364603 where: bonds (distance) C4'-P energy: -83.186 bonds (distance) P-C4' energy: -76.416 flat angles C4'-P-C4' energy: -86.595 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: -114.987 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1240.691663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.691663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.667796 (E_RNA) where: Base-Base interactions energy: -827.052 where: short stacking energy: -371.966 Base-Backbone interact. energy: -2.748 local terms energy: -414.867139 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -87.219 flat angles P-C4'-P energy: -62.713 tors. eta vs tors. theta energy: -121.097 Dist. restrs. and SS energy: 3.976 (S_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: 88 Temperature: 1.000000 Total energy: -1184.252160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.252160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.840313 (E_RNA) where: Base-Base interactions energy: -818.925 where: short stacking energy: -352.262 Base-Backbone interact. energy: 2.573 local terms energy: -376.488166 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -112.279 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1171.085788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.085788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.158313 (E_RNA) where: Base-Base interactions energy: -816.328 where: short stacking energy: -355.547 Base-Backbone interact. energy: -0.260 local terms energy: -359.570088 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -73.272 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -112.950 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1111.549530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.549530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.939604 (E_RNA) where: Base-Base interactions energy: -768.913 where: short stacking energy: -343.587 Base-Backbone interact. energy: -0.928 local terms energy: -349.098699 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -71.696 flat angles C4'-P-C4' energy: -71.817 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -101.230 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1106.382348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.382348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.554426 (E_RNA) where: Base-Base interactions energy: -765.886 where: short stacking energy: -299.944 Base-Backbone interact. energy: -0.660 local terms energy: -349.008405 where: bonds (distance) C4'-P energy: -68.757 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: 9.172 (S_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: 88 Temperature: 1.200000 Total energy: -994.362672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.362672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.817650 (E_RNA) where: Base-Base interactions energy: -660.000 where: short stacking energy: -306.363 Base-Backbone interact. energy: 1.664 local terms energy: -338.482357 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -95.736 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -988.332658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.332658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.479753 (E_RNA) where: Base-Base interactions energy: -673.239 where: short stacking energy: -292.894 Base-Backbone interact. energy: -1.519 local terms energy: -315.721924 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -94.017 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -954.969057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.969057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.973631 (E_RNA) where: Base-Base interactions energy: -654.572 where: short stacking energy: -278.202 Base-Backbone interact. energy: 2.575 local terms energy: -304.975753 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -84.970 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -857.923649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.923649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.957284 (E_RNA) where: Base-Base interactions energy: -595.312 where: short stacking energy: -234.479 Base-Backbone interact. energy: -1.754 local terms energy: -270.891979 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -66.489 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1292.821382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.821382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.652706 (E_RNA) where: Base-Base interactions energy: -899.520 where: short stacking energy: -388.069 Base-Backbone interact. energy: 0.246 local terms energy: -401.378112 where: bonds (distance) C4'-P energy: -67.486 bonds (distance) P-C4' energy: -76.377 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -56.209 tors. eta vs tors. theta energy: -124.545 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1252.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.872205 (E_RNA) where: Base-Base interactions energy: -841.190 where: short stacking energy: -384.645 Base-Backbone interact. energy: 1.279 local terms energy: -415.961412 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -81.812 flat angles C4'-P-C4' energy: -77.298 flat angles P-C4'-P energy: -60.464 tors. eta vs tors. theta energy: -126.973 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1195.090850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.090850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.617302 (E_RNA) where: Base-Base interactions energy: -822.244 where: short stacking energy: -369.269 Base-Backbone interact. energy: -0.938 local terms energy: -381.435394 where: bonds (distance) C4'-P energy: -73.808 bonds (distance) P-C4' energy: -76.511 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -105.580 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1168.468423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.468423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.600501 (E_RNA) where: Base-Base interactions energy: -811.164 where: short stacking energy: -357.870 Base-Backbone interact. energy: -0.320 local terms energy: -362.116336 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -71.146 flat angles P-C4'-P energy: -61.691 tors. eta vs tors. theta energy: -108.389 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1131.487852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.487852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.460632 (E_RNA) where: Base-Base interactions energy: -764.665 where: short stacking energy: -328.976 Base-Backbone interact. energy: -0.614 local terms energy: -373.181507 where: bonds (distance) C4'-P energy: -74.893 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -102.587 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1048.214401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.214401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.179299 (E_RNA) where: Base-Base interactions energy: -719.071 where: short stacking energy: -313.900 Base-Backbone interact. energy: 2.301 local terms energy: -334.409431 where: bonds (distance) C4'-P energy: -70.963 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -83.872 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1074.897839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.897839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.857375 (E_RNA) where: Base-Base interactions energy: -749.664 where: short stacking energy: -309.494 Base-Backbone interact. energy: -0.724 local terms energy: -336.470147 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -74.477 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -98.719 Dist. restrs. and SS energy: 11.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -997.887567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.887567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.093882 (E_RNA) where: Base-Base interactions energy: -670.925 where: short stacking energy: -290.737 Base-Backbone interact. energy: 0.541 local terms energy: -328.709330 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -71.158 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -81.402 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -919.058771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.058771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.922248 (E_RNA) where: Base-Base interactions energy: -651.571 where: short stacking energy: -272.205 Base-Backbone interact. energy: 0.917 local terms energy: -270.268512 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -866.203807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.203807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.360076 (E_RNA) where: Base-Base interactions energy: -602.151 where: short stacking energy: -257.369 Base-Backbone interact. energy: 0.682 local terms energy: -269.891239 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -71.873 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1293.556579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.556579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.332050 (E_RNA) where: Base-Base interactions energy: -888.626 where: short stacking energy: -399.047 Base-Backbone interact. energy: -0.060 local terms energy: -412.646636 where: bonds (distance) C4'-P energy: -83.549 bonds (distance) P-C4' energy: -66.655 flat angles C4'-P-C4' energy: -86.330 flat angles P-C4'-P energy: -58.602 tors. eta vs tors. theta energy: -117.511 Dist. restrs. and SS energy: 7.775 (S_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: 90 Temperature: 0.950000 Total energy: -1257.450991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.450991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.372530 (E_RNA) where: Base-Base interactions energy: -855.784 where: short stacking energy: -381.938 Base-Backbone interact. energy: -0.988 local terms energy: -404.600589 where: bonds (distance) C4'-P energy: -79.904 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -83.463 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -112.142 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1169.664671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.664671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.243516 (E_RNA) where: Base-Base interactions energy: -788.332 where: short stacking energy: -339.659 Base-Backbone interact. energy: 0.785 local terms energy: -389.697191 where: bonds (distance) C4'-P energy: -67.309 bonds (distance) P-C4' energy: -71.229 flat angles C4'-P-C4' energy: -76.779 flat angles P-C4'-P energy: -63.477 tors. eta vs tors. theta energy: -110.904 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1179.043617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.043617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.076740 (E_RNA) where: Base-Base interactions energy: -805.738 where: short stacking energy: -356.570 Base-Backbone interact. energy: -0.549 local terms energy: -379.789673 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -66.860 flat angles C4'-P-C4' energy: -79.181 flat angles P-C4'-P energy: -57.311 tors. eta vs tors. theta energy: -111.821 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1172.986961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.986961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.893282 (E_RNA) where: Base-Base interactions energy: -805.985 where: short stacking energy: -365.756 Base-Backbone interact. energy: 4.282 local terms energy: -383.190532 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -67.971 flat angles C4'-P-C4' energy: -81.161 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -115.021 Dist. restrs. and SS energy: 11.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1080.255204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.255204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.382891 (E_RNA) where: Base-Base interactions energy: -731.378 where: short stacking energy: -318.359 Base-Backbone interact. energy: 1.385 local terms energy: -353.389592 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -73.795 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -96.714 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1071.462952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.462952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.167931 (E_RNA) where: Base-Base interactions energy: -759.868 where: short stacking energy: -311.410 Base-Backbone interact. energy: -1.303 local terms energy: -316.996267 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -92.818 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -982.663584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.663584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.237655 (E_RNA) where: Base-Base interactions energy: -698.132 where: short stacking energy: -291.181 Base-Backbone interact. energy: 0.383 local terms energy: -286.489055 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -70.885 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -81.336 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -920.325318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.325318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.991757 (E_RNA) where: Base-Base interactions energy: -617.540 where: short stacking energy: -265.057 Base-Backbone interact. energy: -0.406 local terms energy: -306.045692 where: bonds (distance) C4'-P energy: -71.702 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -869.422146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.422146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.679921 (E_RNA) where: Base-Base interactions energy: -574.620 where: short stacking energy: -241.476 Base-Backbone interact. energy: 1.947 local terms energy: -302.006809 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1286.490971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.490971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.221242 (E_RNA) where: Base-Base interactions energy: -890.529 where: short stacking energy: -387.080 Base-Backbone interact. energy: 0.084 local terms energy: -403.775501 where: bonds (distance) C4'-P energy: -66.841 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -88.277 flat angles P-C4'-P energy: -58.127 tors. eta vs tors. theta energy: -116.374 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1249.582151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.582151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.660348 (E_RNA) where: Base-Base interactions energy: -849.326 where: short stacking energy: -366.270 Base-Backbone interact. energy: 0.164 local terms energy: -404.499028 where: bonds (distance) C4'-P energy: -81.931 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -80.890 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -114.935 Dist. restrs. and SS energy: 4.078 (S_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: 91 Temperature: 1.000000 Total energy: -1182.939487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.939487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.444963 (E_RNA) where: Base-Base interactions energy: -807.474 where: short stacking energy: -367.232 Base-Backbone interact. energy: -0.895 local terms energy: -380.075628 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -61.422 tors. eta vs tors. theta energy: -105.248 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1193.524266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.524266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.013233 (E_RNA) where: Base-Base interactions energy: -825.281 where: short stacking energy: -386.267 Base-Backbone interact. energy: -0.811 local terms energy: -375.921428 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -82.872 flat angles P-C4'-P energy: -55.917 tors. eta vs tors. theta energy: -113.947 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1142.247693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.247693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.966864 (E_RNA) where: Base-Base interactions energy: -791.137 where: short stacking energy: -364.745 Base-Backbone interact. energy: 4.666 local terms energy: -365.495291 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -50.028 tors. eta vs tors. theta energy: -114.037 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1118.706300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.706300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.615751 (E_RNA) where: Base-Base interactions energy: -765.096 where: short stacking energy: -318.674 Base-Backbone interact. energy: 2.865 local terms energy: -362.385055 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -75.107 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -97.840 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1059.445301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.445301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.625309 (E_RNA) where: Base-Base interactions energy: -718.729 where: short stacking energy: -310.725 Base-Backbone interact. energy: 4.644 local terms energy: -349.541026 where: bonds (distance) C4'-P energy: -70.203 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -75.255 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -88.486 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -977.648091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.648091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.083661 (E_RNA) where: Base-Base interactions energy: -679.599 where: short stacking energy: -282.618 Base-Backbone interact. energy: -1.223 local terms energy: -303.261634 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -81.118 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -927.259476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.259476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.423085 (E_RNA) where: Base-Base interactions energy: -635.711 where: short stacking energy: -260.396 Base-Backbone interact. energy: -0.627 local terms energy: -293.084996 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -873.181692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.181692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.597702 (E_RNA) where: Base-Base interactions energy: -589.092 where: short stacking energy: -247.557 Base-Backbone interact. energy: 0.753 local terms energy: -289.259305 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -68.520 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1310.829505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.829505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.347787 (E_RNA) where: Base-Base interactions energy: -908.087 where: short stacking energy: -397.261 Base-Backbone interact. energy: -1.711 local terms energy: -407.549427 where: bonds (distance) C4'-P energy: -75.461 bonds (distance) P-C4' energy: -77.943 flat angles C4'-P-C4' energy: -85.645 flat angles P-C4'-P energy: -53.291 tors. eta vs tors. theta energy: -115.209 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1234.650502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.650502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.514630 (E_RNA) where: Base-Base interactions energy: -828.160 where: short stacking energy: -376.795 Base-Backbone interact. energy: -0.228 local terms energy: -410.126589 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -83.831 flat angles P-C4'-P energy: -57.531 tors. eta vs tors. theta energy: -116.327 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1199.320615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.320615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.470563 (E_RNA) where: Base-Base interactions energy: -818.995 where: short stacking energy: -358.002 Base-Backbone interact. energy: 0.993 local terms energy: -391.468763 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -80.616 flat angles C4'-P-C4' energy: -82.718 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -107.625 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1161.468072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.468072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.416936 (E_RNA) where: Base-Base interactions energy: -801.652 where: short stacking energy: -355.784 Base-Backbone interact. energy: -0.533 local terms energy: -364.231797 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -80.394 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -101.755 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1123.748719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.748719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.636553 (E_RNA) where: Base-Base interactions energy: -777.797 where: short stacking energy: -340.379 Base-Backbone interact. energy: 0.346 local terms energy: -352.185522 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -99.419 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1119.019510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.019510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.881231 (E_RNA) where: Base-Base interactions energy: -766.845 where: short stacking energy: -313.785 Base-Backbone interact. energy: 1.065 local terms energy: -362.101506 where: bonds (distance) C4'-P energy: -70.523 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -88.513 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -98.689 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1048.258902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.258902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.040386 (E_RNA) where: Base-Base interactions energy: -709.740 where: short stacking energy: -290.425 Base-Backbone interact. energy: 1.019 local terms energy: -342.319272 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -70.008 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -98.416 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -977.731408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.884928 (E_RNA) where: Base-Base interactions energy: -667.748 where: short stacking energy: -284.885 Base-Backbone interact. energy: -0.082 local terms energy: -312.055137 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -70.261 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -948.075171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.075171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.917657 (E_RNA) where: Base-Base interactions energy: -650.935 where: short stacking energy: -276.266 Base-Backbone interact. energy: 0.610 local terms energy: -304.592981 where: bonds (distance) C4'-P energy: -60.208 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -907.071211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.071211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.695485 (E_RNA) where: Base-Base interactions energy: -613.950 where: short stacking energy: -249.857 Base-Backbone interact. energy: -0.307 local terms energy: -296.438394 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1293.539159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.539159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.562152 (E_RNA) where: Base-Base interactions energy: -908.470 where: short stacking energy: -395.987 Base-Backbone interact. energy: -0.351 local terms energy: -391.741254 where: bonds (distance) C4'-P energy: -65.185 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -92.683 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -113.209 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1244.779406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.779406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.526746 (E_RNA) where: Base-Base interactions energy: -851.260 where: short stacking energy: -406.844 Base-Backbone interact. energy: -1.061 local terms energy: -395.205670 where: bonds (distance) C4'-P energy: -66.863 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -131.695 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1193.917458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.917458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.846908 (E_RNA) where: Base-Base interactions energy: -827.489 where: short stacking energy: -370.068 Base-Backbone interact. energy: -0.051 local terms energy: -375.306795 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -79.047 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -113.554 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1148.380454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.380454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.941624 (E_RNA) where: Base-Base interactions energy: -785.952 where: short stacking energy: -337.054 Base-Backbone interact. energy: -0.963 local terms energy: -369.027181 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -76.254 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -104.098 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1118.719239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.719239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.273296 (E_RNA) where: Base-Base interactions energy: -769.003 where: short stacking energy: -324.103 Base-Backbone interact. energy: -0.652 local terms energy: -356.618172 where: bonds (distance) C4'-P energy: -69.336 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -98.580 Dist. restrs. and SS energy: 7.554 (S_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: 93 Temperature: 1.150000 Total energy: -1104.718824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.718824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.863035 (E_RNA) where: Base-Base interactions energy: -756.485 where: short stacking energy: -332.507 Base-Backbone interact. energy: -0.521 local terms energy: -356.856356 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -79.700 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -101.147 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1051.738391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.738391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.447610 (E_RNA) where: Base-Base interactions energy: -707.401 where: short stacking energy: -291.524 Base-Backbone interact. energy: -0.908 local terms energy: -346.138651 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -66.435 flat angles C4'-P-C4' energy: -71.473 flat angles P-C4'-P energy: -53.266 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 2.709 (S_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: 93 Temperature: 1.250000 Total energy: -1001.319768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.319768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.740327 (E_RNA) where: Base-Base interactions energy: -665.959 where: short stacking energy: -281.015 Base-Backbone interact. energy: 0.192 local terms energy: -341.973137 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -50.058 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: 6.421 (S_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: 93 Temperature: 1.300000 Total energy: -938.334948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.334948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.275761 (E_RNA) where: Base-Base interactions energy: -640.090 where: short stacking energy: -274.341 Base-Backbone interact. energy: 0.008 local terms energy: -307.193406 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -65.949 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -905.451543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.451543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.013554 (E_RNA) where: Base-Base interactions energy: -609.118 where: short stacking energy: -261.235 Base-Backbone interact. energy: -0.287 local terms energy: -298.608702 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -73.836 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1283.105419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.105419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.237920 (E_RNA) where: Base-Base interactions energy: -880.197 where: short stacking energy: -386.026 Base-Backbone interact. energy: -0.435 local terms energy: -409.605392 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -86.855 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -60.588 tors. eta vs tors. theta energy: -116.002 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1260.556079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.556079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.976103 (E_RNA) where: Base-Base interactions energy: -846.064 where: short stacking energy: -393.277 Base-Backbone interact. energy: -0.841 local terms energy: -418.071381 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -78.836 flat angles C4'-P-C4' energy: -86.846 flat angles P-C4'-P energy: -62.382 tors. eta vs tors. theta energy: -127.534 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1203.838130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.838130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.672542 (E_RNA) where: Base-Base interactions energy: -809.935 where: short stacking energy: -356.904 Base-Backbone interact. energy: -0.372 local terms energy: -402.365525 where: bonds (distance) C4'-P energy: -75.421 bonds (distance) P-C4' energy: -73.960 flat angles C4'-P-C4' energy: -89.349 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -110.292 Dist. restrs. and SS energy: 8.834 (S_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: 94 Temperature: 1.050000 Total energy: -1145.901676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.901676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.348415 (E_RNA) where: Base-Base interactions energy: -794.349 where: short stacking energy: -325.637 Base-Backbone interact. energy: 2.057 local terms energy: -361.056421 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -72.329 flat angles C4'-P-C4' energy: -75.984 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -96.809 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1114.442705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.442705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.676006 (E_RNA) where: Base-Base interactions energy: -750.622 where: short stacking energy: -327.354 Base-Backbone interact. energy: -1.181 local terms energy: -371.872957 where: bonds (distance) C4'-P energy: -77.239 bonds (distance) P-C4' energy: -72.023 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -101.438 Dist. restrs. and SS energy: 9.233 (S_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: 94 Temperature: 1.150000 Total energy: -1104.659927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.659927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.621948 (E_RNA) where: Base-Base interactions energy: -754.466 where: short stacking energy: -315.436 Base-Backbone interact. energy: 0.881 local terms energy: -356.036902 where: bonds (distance) C4'-P energy: -55.737 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -95.240 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1047.371223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.371223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.220648 (E_RNA) where: Base-Base interactions energy: -717.471 where: short stacking energy: -304.878 Base-Backbone interact. energy: 4.042 local terms energy: -343.792035 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -75.487 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -93.788 Dist. restrs. and SS energy: 9.849 (S_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: 94 Temperature: 1.250000 Total energy: -991.973814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.973814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.795188 (E_RNA) where: Base-Base interactions energy: -667.403 where: short stacking energy: -284.445 Base-Backbone interact. energy: -1.221 local terms energy: -333.170328 where: bonds (distance) C4'-P energy: -71.098 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -87.355 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -941.911202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.911202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.343386 (E_RNA) where: Base-Base interactions energy: -633.604 where: short stacking energy: -271.399 Base-Backbone interact. energy: -2.438 local terms energy: -311.300599 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -81.401 Dist. restrs. and SS energy: 5.432 (S_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: 94 Temperature: 1.350000 Total energy: -893.706754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.706754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.517572 (E_RNA) where: Base-Base interactions energy: -630.799 where: short stacking energy: -271.060 Base-Backbone interact. energy: -1.253 local terms energy: -267.465499 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -77.903 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1284.246452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.246452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.839941 (E_RNA) where: Base-Base interactions energy: -882.716 where: short stacking energy: -394.646 Base-Backbone interact. energy: -1.274 local terms energy: -407.849959 where: bonds (distance) C4'-P energy: -67.931 bonds (distance) P-C4' energy: -72.312 flat angles C4'-P-C4' energy: -87.109 flat angles P-C4'-P energy: -67.686 tors. eta vs tors. theta energy: -112.812 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1253.050990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.050990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.515393 (E_RNA) where: Base-Base interactions energy: -851.458 where: short stacking energy: -384.506 Base-Backbone interact. energy: -0.652 local terms energy: -405.405718 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -83.341 flat angles P-C4'-P energy: -56.884 tors. eta vs tors. theta energy: -123.175 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1209.040536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.040536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.948335 (E_RNA) where: Base-Base interactions energy: -835.817 where: short stacking energy: -358.343 Base-Backbone interact. energy: -1.190 local terms energy: -381.941854 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -72.245 flat angles C4'-P-C4' energy: -87.108 flat angles P-C4'-P energy: -56.106 tors. eta vs tors. theta energy: -107.985 Dist. restrs. and SS energy: 9.908 (S_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: 95 Temperature: 1.050000 Total energy: -1176.212923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.212923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.442923 (E_RNA) where: Base-Base interactions energy: -792.451 where: short stacking energy: -355.857 Base-Backbone interact. energy: -1.907 local terms energy: -386.085355 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -72.157 flat angles C4'-P-C4' energy: -80.984 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -115.387 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1122.770871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.770871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.183653 (E_RNA) where: Base-Base interactions energy: -802.968 where: short stacking energy: -330.856 Base-Backbone interact. energy: 0.852 local terms energy: -329.067240 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -84.223 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -93.773 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1094.624567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.624567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.665156 (E_RNA) where: Base-Base interactions energy: -731.065 where: short stacking energy: -313.263 Base-Backbone interact. energy: 0.678 local terms energy: -369.278287 where: bonds (distance) C4'-P energy: -68.217 bonds (distance) P-C4' energy: -74.724 flat angles C4'-P-C4' energy: -79.284 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -96.484 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1073.242384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.242384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.366444 (E_RNA) where: Base-Base interactions energy: -757.839 where: short stacking energy: -311.572 Base-Backbone interact. energy: 2.266 local terms energy: -321.793773 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -96.227 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -999.090333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.090333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.975925 (E_RNA) where: Base-Base interactions energy: -677.194 where: short stacking energy: -298.704 Base-Backbone interact. energy: 1.738 local terms energy: -330.519847 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -68.659 flat angles C4'-P-C4' energy: -81.371 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -89.216 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -939.544036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.544036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.896136 (E_RNA) where: Base-Base interactions energy: -632.345 where: short stacking energy: -251.019 Base-Backbone interact. energy: 1.200 local terms energy: -311.750714 where: bonds (distance) C4'-P energy: -70.410 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -77.311 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -860.494179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.494179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.369255 (E_RNA) where: Base-Base interactions energy: -569.344 where: short stacking energy: -233.799 Base-Backbone interact. energy: 1.452 local terms energy: -299.477419 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -53.604 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1318.075692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.075692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.728743 (E_RNA) where: Base-Base interactions energy: -922.189 where: short stacking energy: -395.084 Base-Backbone interact. energy: -0.463 local terms energy: -401.077024 where: bonds (distance) C4'-P energy: -67.029 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -81.231 flat angles P-C4'-P energy: -64.025 tors. eta vs tors. theta energy: -113.482 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1270.916857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.916857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.256751 (E_RNA) where: Base-Base interactions energy: -859.470 where: short stacking energy: -374.267 Base-Backbone interact. energy: 0.051 local terms energy: -415.838184 where: bonds (distance) C4'-P energy: -69.859 bonds (distance) P-C4' energy: -74.084 flat angles C4'-P-C4' energy: -91.263 flat angles P-C4'-P energy: -61.116 tors. eta vs tors. theta energy: -119.516 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1189.338738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.338738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.193540 (E_RNA) where: Base-Base interactions energy: -800.775 where: short stacking energy: -353.631 Base-Backbone interact. energy: 0.462 local terms energy: -394.880618 where: bonds (distance) C4'-P energy: -82.432 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -88.075 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -115.358 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1178.527466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.527466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.838233 (E_RNA) where: Base-Base interactions energy: -810.851 where: short stacking energy: -358.694 Base-Backbone interact. energy: -3.048 local terms energy: -373.939068 where: bonds (distance) C4'-P energy: -68.073 bonds (distance) P-C4' energy: -75.801 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -111.499 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1122.455702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.455702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.437398 (E_RNA) where: Base-Base interactions energy: -773.363 where: short stacking energy: -316.078 Base-Backbone interact. energy: -1.470 local terms energy: -357.604797 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -71.495 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -96.297 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1089.837028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.837028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.636343 (E_RNA) where: Base-Base interactions energy: -752.627 where: short stacking energy: -316.124 Base-Backbone interact. energy: -0.214 local terms energy: -344.795558 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -70.089 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -92.804 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1096.491393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.491393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.361918 (E_RNA) where: Base-Base interactions energy: -761.317 where: short stacking energy: -321.943 Base-Backbone interact. energy: -1.060 local terms energy: -336.984522 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -70.352 flat angles P-C4'-P energy: -54.341 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 2.871 (S_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: 96 Temperature: 1.250000 Total energy: -1000.040525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.040525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.924406 (E_RNA) where: Base-Base interactions energy: -674.465 where: short stacking energy: -276.834 Base-Backbone interact. energy: -0.613 local terms energy: -329.845826 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -76.100 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -83.376 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -965.355388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.355388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.893975 (E_RNA) where: Base-Base interactions energy: -652.595 where: short stacking energy: -263.321 Base-Backbone interact. energy: -1.240 local terms energy: -314.059059 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -872.515546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.515546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.673235 (E_RNA) where: Base-Base interactions energy: -579.903 where: short stacking energy: -242.916 Base-Backbone interact. energy: -0.888 local terms energy: -302.882882 where: bonds (distance) C4'-P energy: -71.141 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 11.158 (S_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: 97 Temperature: 0.900000 Total energy: -1311.134471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.134471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.688317 (E_RNA) where: Base-Base interactions energy: -902.716 where: short stacking energy: -406.389 Base-Backbone interact. energy: -0.846 local terms energy: -414.125673 where: bonds (distance) C4'-P energy: -73.759 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -70.785 tors. eta vs tors. theta energy: -118.423 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1248.253254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.253254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.844080 (E_RNA) where: Base-Base interactions energy: -852.488 where: short stacking energy: -383.196 Base-Backbone interact. energy: -0.400 local terms energy: -397.956904 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -86.229 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -122.492 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1229.443697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.443697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.313999 (E_RNA) where: Base-Base interactions energy: -823.964 where: short stacking energy: -367.589 Base-Backbone interact. energy: 0.295 local terms energy: -409.645327 where: bonds (distance) C4'-P energy: -81.169 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -89.384 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -118.164 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1174.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.238845 (E_RNA) where: Base-Base interactions energy: -796.967 where: short stacking energy: -349.809 Base-Backbone interact. energy: 0.561 local terms energy: -387.832849 where: bonds (distance) C4'-P energy: -79.937 bonds (distance) P-C4' energy: -68.692 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -111.408 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1106.487172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.487172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.404105 (E_RNA) where: Base-Base interactions energy: -742.921 where: short stacking energy: -330.258 Base-Backbone interact. energy: 0.321 local terms energy: -372.804179 where: bonds (distance) C4'-P energy: -64.767 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -106.829 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1070.747031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.747031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.727787 (E_RNA) where: Base-Base interactions energy: -738.438 where: short stacking energy: -317.633 Base-Backbone interact. energy: 2.516 local terms energy: -342.805388 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1078.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.855184 (E_RNA) where: Base-Base interactions energy: -740.756 where: short stacking energy: -323.240 Base-Backbone interact. energy: -0.368 local terms energy: -341.730761 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -72.397 flat angles C4'-P-C4' energy: -73.001 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -110.576 Dist. restrs. and SS energy: 3.936 (S_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: 97 Temperature: 1.250000 Total energy: -972.648775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.648775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.814184 (E_RNA) where: Base-Base interactions energy: -651.665 where: short stacking energy: -263.528 Base-Backbone interact. energy: 0.455 local terms energy: -335.603660 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -83.578 Dist. restrs. and SS energy: 14.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1014.814608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.814608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.949847 (E_RNA) where: Base-Base interactions energy: -687.895 where: short stacking energy: -293.834 Base-Backbone interact. energy: -0.525 local terms energy: -328.529748 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -76.189 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -93.983 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -905.224242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.224242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.482994 (E_RNA) where: Base-Base interactions energy: -626.086 where: short stacking energy: -261.356 Base-Backbone interact. energy: -0.237 local terms energy: -281.160115 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -75.588 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -71.717 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1306.578679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.578679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.152217 (E_RNA) where: Base-Base interactions energy: -908.487 where: short stacking energy: -389.087 Base-Backbone interact. energy: 0.898 local terms energy: -406.563167 where: bonds (distance) C4'-P energy: -76.940 bonds (distance) P-C4' energy: -67.787 flat angles C4'-P-C4' energy: -85.146 flat angles P-C4'-P energy: -62.849 tors. eta vs tors. theta energy: -113.841 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1234.742348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.742348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.013177 (E_RNA) where: Base-Base interactions energy: -826.759 where: short stacking energy: -361.094 Base-Backbone interact. energy: 1.303 local terms energy: -412.557085 where: bonds (distance) C4'-P energy: -75.914 bonds (distance) P-C4' energy: -79.458 flat angles C4'-P-C4' energy: -83.361 flat angles P-C4'-P energy: -59.127 tors. eta vs tors. theta energy: -114.697 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1224.218479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.218479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.468767 (E_RNA) where: Base-Base interactions energy: -821.565 where: short stacking energy: -369.215 Base-Backbone interact. energy: 1.434 local terms energy: -408.337244 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -83.051 flat angles C4'-P-C4' energy: -86.499 flat angles P-C4'-P energy: -62.920 tors. eta vs tors. theta energy: -118.163 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1187.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.320334 (E_RNA) where: Base-Base interactions energy: -826.805 where: short stacking energy: -349.754 Base-Backbone interact. energy: 0.264 local terms energy: -369.779738 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -77.542 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -108.749 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1141.434913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.434913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.974223 (E_RNA) where: Base-Base interactions energy: -772.820 where: short stacking energy: -330.719 Base-Backbone interact. energy: -1.575 local terms energy: -375.578687 where: bonds (distance) C4'-P energy: -78.324 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -70.794 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -104.437 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1103.740554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.740554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.322592 (E_RNA) where: Base-Base interactions energy: -760.109 where: short stacking energy: -327.695 Base-Backbone interact. energy: 0.226 local terms energy: -352.439903 where: bonds (distance) C4'-P energy: -70.029 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -96.206 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1050.076073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.076073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.549942 (E_RNA) where: Base-Base interactions energy: -704.896 where: short stacking energy: -304.823 Base-Backbone interact. energy: -1.235 local terms energy: -354.418506 where: bonds (distance) C4'-P energy: -61.264 bonds (distance) P-C4' energy: -76.766 flat angles C4'-P-C4' energy: -73.076 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -87.293 Dist. restrs. and SS energy: 10.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1002.164989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.164989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.091093 (E_RNA) where: Base-Base interactions energy: -668.881 where: short stacking energy: -287.834 Base-Backbone interact. energy: -0.586 local terms energy: -337.624972 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -72.129 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -96.180 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1005.442991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.442991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.187691 (E_RNA) where: Base-Base interactions energy: -687.989 where: short stacking energy: -300.908 Base-Backbone interact. energy: 1.961 local terms energy: -322.159624 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -96.444 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -899.344249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.344249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.870390 (E_RNA) where: Base-Base interactions energy: -612.627 where: short stacking energy: -256.249 Base-Backbone interact. energy: -1.173 local terms energy: -288.071100 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 2.526 (S_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: 99 Temperature: 0.900000 Total energy: -1287.725433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.725433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.977496 (E_RNA) where: Base-Base interactions energy: -899.616 where: short stacking energy: -389.419 Base-Backbone interact. energy: -1.955 local terms energy: -396.406676 where: bonds (distance) C4'-P energy: -67.432 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -82.187 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -120.413 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1244.743854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.743854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.545034 (E_RNA) where: Base-Base interactions energy: -853.668 where: short stacking energy: -378.970 Base-Backbone interact. energy: -1.039 local terms energy: -393.837745 where: bonds (distance) C4'-P energy: -74.814 bonds (distance) P-C4' energy: -71.389 flat angles C4'-P-C4' energy: -90.006 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -116.452 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1228.115048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.115048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.396312 (E_RNA) where: Base-Base interactions energy: -825.117 where: short stacking energy: -366.064 Base-Backbone interact. energy: -0.858 local terms energy: -406.421565 where: bonds (distance) C4'-P energy: -67.740 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -85.720 flat angles P-C4'-P energy: -59.150 tors. eta vs tors. theta energy: -121.673 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1182.839101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.839101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.226240 (E_RNA) where: Base-Base interactions energy: -837.355 where: short stacking energy: -366.703 Base-Backbone interact. energy: 1.388 local terms energy: -356.259213 where: bonds (distance) C4'-P energy: -62.434 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -79.148 flat angles P-C4'-P energy: -53.957 tors. eta vs tors. theta energy: -97.301 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1131.327976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.327976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.127893 (E_RNA) where: Base-Base interactions energy: -763.934 where: short stacking energy: -330.033 Base-Backbone interact. energy: -0.106 local terms energy: -375.088090 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -70.260 flat angles C4'-P-C4' energy: -81.272 flat angles P-C4'-P energy: -51.435 tors. eta vs tors. theta energy: -105.965 Dist. restrs. and SS energy: 7.800 (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: 99 Temperature: 1.150000 Total energy: -1054.351025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.351025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.562162 (E_RNA) where: Base-Base interactions energy: -723.358 where: short stacking energy: -293.198 Base-Backbone interact. energy: -1.207 local terms energy: -334.997530 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -67.979 flat angles C4'-P-C4' energy: -78.240 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -82.214 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1071.241120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.241120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.077629 (E_RNA) where: Base-Base interactions energy: -723.371 where: short stacking energy: -306.420 Base-Backbone interact. energy: -0.875 local terms energy: -354.832015 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -81.506 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -105.179 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1038.331834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.331834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.468779 (E_RNA) where: Base-Base interactions energy: -709.262 where: short stacking energy: -295.663 Base-Backbone interact. energy: -0.092 local terms energy: -334.114616 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -69.211 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -100.017 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -934.773201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.773201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.948563 (E_RNA) where: Base-Base interactions energy: -657.152 where: short stacking energy: -266.064 Base-Backbone interact. energy: -0.684 local terms energy: -280.112677 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -78.040 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -888.913977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.913977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.169074 (E_RNA) where: Base-Base interactions energy: -594.038 where: short stacking energy: -267.249 Base-Backbone interact. energy: 0.973 local terms energy: -301.103809 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 5.255 (S_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: 100 Temperature: 0.900000 Total energy: -1304.563455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.563455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.120063 (E_RNA) where: Base-Base interactions energy: -894.109 where: short stacking energy: -369.510 Base-Backbone interact. energy: 1.370 local terms energy: -415.381607 where: bonds (distance) C4'-P energy: -74.952 bonds (distance) P-C4' energy: -85.209 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -114.433 Dist. restrs. and SS energy: 3.557 (S_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: 100 Temperature: 0.950000 Total energy: -1233.345887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.345887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.537395 (E_RNA) where: Base-Base interactions energy: -821.893 where: short stacking energy: -358.133 Base-Backbone interact. energy: -0.446 local terms energy: -415.197906 where: bonds (distance) C4'-P energy: -72.770 bonds (distance) P-C4' energy: -85.792 flat angles C4'-P-C4' energy: -80.328 flat angles P-C4'-P energy: -62.930 tors. eta vs tors. theta energy: -113.378 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1242.435636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.435636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.844020 (E_RNA) where: Base-Base interactions energy: -844.045 where: short stacking energy: -368.896 Base-Backbone interact. energy: -1.683 local terms energy: -401.115778 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -70.013 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -119.713 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1183.728848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.728848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.684653 (E_RNA) where: Base-Base interactions energy: -821.446 where: short stacking energy: -355.750 Base-Backbone interact. energy: 0.169 local terms energy: -372.407979 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -75.854 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -107.735 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1132.117094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.117094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.844714 (E_RNA) where: Base-Base interactions energy: -757.445 where: short stacking energy: -317.109 Base-Backbone interact. energy: -0.101 local terms energy: -384.298641 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -70.792 flat angles C4'-P-C4' energy: -76.729 flat angles P-C4'-P energy: -59.463 tors. eta vs tors. theta energy: -102.979 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1111.191506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.191506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.752322 (E_RNA) where: Base-Base interactions energy: -752.505 where: short stacking energy: -330.400 Base-Backbone interact. energy: -0.642 local terms energy: -360.604741 where: bonds (distance) C4'-P energy: -67.717 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -77.004 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -106.269 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1060.954002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.954002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.564322 (E_RNA) where: Base-Base interactions energy: -733.102 where: short stacking energy: -314.468 Base-Backbone interact. energy: -1.138 local terms energy: -333.324164 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -100.821 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1042.855030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.855030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.181536 (E_RNA) where: Base-Base interactions energy: -720.992 where: short stacking energy: -300.547 Base-Backbone interact. energy: -0.842 local terms energy: -324.348083 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -93.477 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -956.491670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.491670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.024438 (E_RNA) where: Base-Base interactions energy: -642.009 where: short stacking energy: -266.814 Base-Backbone interact. energy: -3.326 local terms energy: -316.689841 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 5.533 (S_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: 100 Temperature: 1.350000 Total energy: -884.667500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.667500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.220250 (E_RNA) where: Base-Base interactions energy: -618.946 where: short stacking energy: -249.640 Base-Backbone interact. energy: -0.470 local terms energy: -266.804338 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1293.986469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.986469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.702361 (E_RNA) where: Base-Base interactions energy: -886.522 where: short stacking energy: -383.738 Base-Backbone interact. energy: -1.460 local terms energy: -410.720227 where: bonds (distance) C4'-P energy: -69.951 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -90.032 flat angles P-C4'-P energy: -63.698 tors. eta vs tors. theta energy: -112.434 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1239.847364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.847364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.145584 (E_RNA) where: Base-Base interactions energy: -840.580 where: short stacking energy: -361.798 Base-Backbone interact. energy: -0.050 local terms energy: -403.515996 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -80.728 flat angles C4'-P-C4' energy: -90.399 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -110.965 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1242.175049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.175049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.496360 (E_RNA) where: Base-Base interactions energy: -839.459 where: short stacking energy: -382.643 Base-Backbone interact. energy: -0.151 local terms energy: -406.886654 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -69.118 flat angles C4'-P-C4' energy: -79.823 flat angles P-C4'-P energy: -65.145 tors. eta vs tors. theta energy: -124.554 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1178.044074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.044074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.271171 (E_RNA) where: Base-Base interactions energy: -833.941 where: short stacking energy: -367.187 Base-Backbone interact. energy: -1.029 local terms energy: -349.301260 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -114.155 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1139.913961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.913961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.037652 (E_RNA) where: Base-Base interactions energy: -783.268 where: short stacking energy: -333.204 Base-Backbone interact. energy: -1.502 local terms energy: -361.268353 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -80.388 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -110.868 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1071.815231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.815231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.817336 (E_RNA) where: Base-Base interactions energy: -722.956 where: short stacking energy: -314.252 Base-Backbone interact. energy: -0.453 local terms energy: -352.408611 where: bonds (distance) C4'-P energy: -74.341 bonds (distance) P-C4' energy: -72.223 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -99.624 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1027.447381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.447381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.240978 (E_RNA) where: Base-Base interactions energy: -703.178 where: short stacking energy: -298.862 Base-Backbone interact. energy: -1.124 local terms energy: -327.938555 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -75.585 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -86.877 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1033.224397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.224397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.872362 (E_RNA) where: Base-Base interactions energy: -707.330 where: short stacking energy: -289.959 Base-Backbone interact. energy: 0.517 local terms energy: -331.059280 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -70.564 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -969.007101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.007101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.309884 (E_RNA) where: Base-Base interactions energy: -657.047 where: short stacking energy: -265.105 Base-Backbone interact. energy: -1.358 local terms energy: -314.904561 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -906.233089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.233089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.956768 (E_RNA) where: Base-Base interactions energy: -602.369 where: short stacking energy: -249.539 Base-Backbone interact. energy: 1.848 local terms energy: -307.436269 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 1.724 (S_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: 102 Temperature: 0.900000 Total energy: -1284.700576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.700576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.024857 (E_RNA) where: Base-Base interactions energy: -891.617 where: short stacking energy: -383.871 Base-Backbone interact. energy: -0.726 local terms energy: -395.682135 where: bonds (distance) C4'-P energy: -72.933 bonds (distance) P-C4' energy: -76.823 flat angles C4'-P-C4' energy: -78.044 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -120.809 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1233.431778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.431778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.878292 (E_RNA) where: Base-Base interactions energy: -836.403 where: short stacking energy: -366.505 Base-Backbone interact. energy: -0.434 local terms energy: -400.041303 where: bonds (distance) C4'-P energy: -67.741 bonds (distance) P-C4' energy: -78.801 flat angles C4'-P-C4' energy: -92.650 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -110.394 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1249.560435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.560435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.984937 (E_RNA) where: Base-Base interactions energy: -842.149 where: short stacking energy: -391.444 Base-Backbone interact. energy: 0.370 local terms energy: -413.205555 where: bonds (distance) C4'-P energy: -63.765 bonds (distance) P-C4' energy: -75.006 flat angles C4'-P-C4' energy: -92.840 flat angles P-C4'-P energy: -59.739 tors. eta vs tors. theta energy: -121.856 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1177.591516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.591516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.893745 (E_RNA) where: Base-Base interactions energy: -795.454 where: short stacking energy: -358.451 Base-Backbone interact. energy: -2.059 local terms energy: -390.381526 where: bonds (distance) C4'-P energy: -66.525 bonds (distance) P-C4' energy: -81.767 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -119.797 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1142.588308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.588308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.094593 (E_RNA) where: Base-Base interactions energy: -762.557 where: short stacking energy: -319.064 Base-Backbone interact. energy: -1.618 local terms energy: -384.919464 where: bonds (distance) C4'-P energy: -72.256 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -84.488 flat angles P-C4'-P energy: -58.697 tors. eta vs tors. theta energy: -101.963 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1073.209683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.209683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.697751 (E_RNA) where: Base-Base interactions energy: -738.506 where: short stacking energy: -322.826 Base-Backbone interact. energy: 0.545 local terms energy: -338.737103 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -83.088 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -98.236 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1060.849873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.849873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.218971 (E_RNA) where: Base-Base interactions energy: -728.645 where: short stacking energy: -314.894 Base-Backbone interact. energy: -1.070 local terms energy: -338.504368 where: bonds (distance) C4'-P energy: -60.111 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -73.273 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -88.047 Dist. restrs. and SS energy: 7.369 (S_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: 102 Temperature: 1.250000 Total energy: -995.651198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.651198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.573742 (E_RNA) where: Base-Base interactions energy: -677.585 where: short stacking energy: -299.105 Base-Backbone interact. energy: -0.632 local terms energy: -327.357359 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -70.753 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -86.050 Dist. restrs. and SS energy: 9.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -968.994059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.994059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.342535 (E_RNA) where: Base-Base interactions energy: -631.672 where: short stacking energy: -271.306 Base-Backbone interact. energy: 1.710 local terms energy: -342.380893 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -70.789 flat angles P-C4'-P energy: -56.441 tors. eta vs tors. theta energy: -90.331 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -895.478022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.478022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.627332 (E_RNA) where: Base-Base interactions energy: -601.941 where: short stacking energy: -244.064 Base-Backbone interact. energy: 3.992 local terms energy: -299.677444 where: bonds (distance) C4'-P energy: -67.114 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -68.469 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -66.905 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1307.711780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.711780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.253858 (E_RNA) where: Base-Base interactions energy: -897.240 where: short stacking energy: -400.126 Base-Backbone interact. energy: -1.020 local terms energy: -412.993547 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -74.832 flat angles C4'-P-C4' energy: -84.903 flat angles P-C4'-P energy: -56.720 tors. eta vs tors. theta energy: -125.516 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1267.893114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.893114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.134057 (E_RNA) where: Base-Base interactions energy: -868.428 where: short stacking energy: -376.386 Base-Backbone interact. energy: -1.074 local terms energy: -402.631766 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -80.322 flat angles C4'-P-C4' energy: -90.830 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -117.144 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1228.780381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.780381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.086387 (E_RNA) where: Base-Base interactions energy: -830.827 where: short stacking energy: -376.263 Base-Backbone interact. energy: -1.011 local terms energy: -400.247444 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -79.587 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -113.743 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1168.098676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.098676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.203166 (E_RNA) where: Base-Base interactions energy: -822.208 where: short stacking energy: -337.265 Base-Backbone interact. energy: -1.048 local terms energy: -353.947117 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -81.233 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -102.891 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1148.778076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.778076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.968452 (E_RNA) where: Base-Base interactions energy: -790.028 where: short stacking energy: -339.271 Base-Backbone interact. energy: -2.710 local terms energy: -365.229502 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -70.090 flat angles C4'-P-C4' energy: -82.838 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -99.726 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1125.094694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.094694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.462612 (E_RNA) where: Base-Base interactions energy: -786.211 where: short stacking energy: -343.140 Base-Backbone interact. energy: 0.123 local terms energy: -351.374774 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -68.079 flat angles C4'-P-C4' energy: -73.498 flat angles P-C4'-P energy: -52.981 tors. eta vs tors. theta energy: -103.288 Dist. restrs. and SS energy: 12.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1076.454440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.454440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.412748 (E_RNA) where: Base-Base interactions energy: -735.967 where: short stacking energy: -334.944 Base-Backbone interact. energy: -0.545 local terms energy: -344.901257 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -81.273 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -98.913 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -984.833966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.833966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.758082 (E_RNA) where: Base-Base interactions energy: -669.515 where: short stacking energy: -289.713 Base-Backbone interact. energy: -1.592 local terms energy: -319.651094 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -88.517 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -997.098677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.098677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.083191 (E_RNA) where: Base-Base interactions energy: -689.405 where: short stacking energy: -287.467 Base-Backbone interact. energy: -0.738 local terms energy: -312.940080 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -855.071174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.071174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.119144 (E_RNA) where: Base-Base interactions energy: -567.274 where: short stacking energy: -240.252 Base-Backbone interact. energy: -1.605 local terms energy: -292.240419 where: bonds (distance) C4'-P energy: -61.441 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -64.850 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1302.924793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.924793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.893379 (E_RNA) where: Base-Base interactions energy: -901.651 where: short stacking energy: -397.434 Base-Backbone interact. energy: 0.282 local terms energy: -405.523753 where: bonds (distance) C4'-P energy: -73.997 bonds (distance) P-C4' energy: -75.957 flat angles C4'-P-C4' energy: -82.100 flat angles P-C4'-P energy: -57.185 tors. eta vs tors. theta energy: -116.285 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1241.103073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.103073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.803507 (E_RNA) where: Base-Base interactions energy: -827.831 where: short stacking energy: -374.117 Base-Backbone interact. energy: -0.318 local terms energy: -416.653830 where: bonds (distance) C4'-P energy: -70.448 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -82.817 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -123.283 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1216.147827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.147827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.304976 (E_RNA) where: Base-Base interactions energy: -847.852 where: short stacking energy: -367.378 Base-Backbone interact. energy: 1.305 local terms energy: -379.758640 where: bonds (distance) C4'-P energy: -67.167 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -112.196 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1159.514933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.514933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.857675 (E_RNA) where: Base-Base interactions energy: -800.281 where: short stacking energy: -352.316 Base-Backbone interact. energy: -1.651 local terms energy: -361.925185 where: bonds (distance) C4'-P energy: -72.433 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -109.596 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1143.903860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.903860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.144619 (E_RNA) where: Base-Base interactions energy: -776.900 where: short stacking energy: -320.884 Base-Backbone interact. energy: 0.414 local terms energy: -377.657789 where: bonds (distance) C4'-P energy: -76.012 bonds (distance) P-C4' energy: -72.944 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -99.550 Dist. restrs. and SS energy: 10.241 (S_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: 104 Temperature: 1.150000 Total energy: -1098.033766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.033766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.098038 (E_RNA) where: Base-Base interactions energy: -762.050 where: short stacking energy: -335.262 Base-Backbone interact. energy: -1.344 local terms energy: -343.704451 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -77.214 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -95.668 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1062.270064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.270064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.712435 (E_RNA) where: Base-Base interactions energy: -736.312 where: short stacking energy: -307.405 Base-Backbone interact. energy: -1.980 local terms energy: -328.420659 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -88.546 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1019.681249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.681249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.812813 (E_RNA) where: Base-Base interactions energy: -673.949 where: short stacking energy: -292.723 Base-Backbone interact. energy: 0.322 local terms energy: -348.186239 where: bonds (distance) C4'-P energy: -77.683 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -68.501 flat angles P-C4'-P energy: -51.718 tors. eta vs tors. theta energy: -84.652 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -949.288565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.288565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.947031 (E_RNA) where: Base-Base interactions energy: -650.794 where: short stacking energy: -280.712 Base-Backbone interact. energy: -1.392 local terms energy: -298.761630 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -914.481478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.481478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.148987 (E_RNA) where: Base-Base interactions energy: -619.296 where: short stacking energy: -247.943 Base-Backbone interact. energy: -1.358 local terms energy: -301.494975 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -62.821 flat angles C4'-P-C4' energy: -67.018 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1295.115154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.115154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.062981 (E_RNA) where: Base-Base interactions energy: -892.464 where: short stacking energy: -397.056 Base-Backbone interact. energy: 0.002 local terms energy: -405.600874 where: bonds (distance) C4'-P energy: -72.102 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -85.918 flat angles P-C4'-P energy: -62.051 tors. eta vs tors. theta energy: -115.099 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1234.051385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.051385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.933247 (E_RNA) where: Base-Base interactions energy: -832.687 where: short stacking energy: -381.376 Base-Backbone interact. energy: -1.079 local terms energy: -404.167214 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -85.315 flat angles P-C4'-P energy: -60.120 tors. eta vs tors. theta energy: -119.036 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1238.921465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.921465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.578259 (E_RNA) where: Base-Base interactions energy: -858.040 where: short stacking energy: -373.969 Base-Backbone interact. energy: -1.981 local terms energy: -386.557012 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -71.547 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -55.918 tors. eta vs tors. theta energy: -110.958 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1168.287501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.287501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.523900 (E_RNA) where: Base-Base interactions energy: -808.744 where: short stacking energy: -343.881 Base-Backbone interact. energy: -0.908 local terms energy: -365.871884 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -106.820 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1117.224353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.224353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.938893 (E_RNA) where: Base-Base interactions energy: -752.009 where: short stacking energy: -335.961 Base-Backbone interact. energy: -0.712 local terms energy: -368.217984 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -82.044 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -100.767 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1118.789080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.789080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.143329 (E_RNA) where: Base-Base interactions energy: -762.771 where: short stacking energy: -340.637 Base-Backbone interact. energy: -0.021 local terms energy: -359.351620 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -100.016 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1014.064980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.064980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.663158 (E_RNA) where: Base-Base interactions energy: -694.304 where: short stacking energy: -316.042 Base-Backbone interact. energy: 3.394 local terms energy: -328.752907 where: bonds (distance) C4'-P energy: -68.129 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -72.020 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -81.768 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -976.151920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.151920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.801821 (E_RNA) where: Base-Base interactions energy: -640.055 where: short stacking energy: -282.747 Base-Backbone interact. energy: 1.520 local terms energy: -340.266054 where: bonds (distance) C4'-P energy: -75.410 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -70.209 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -82.186 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -963.732878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.732878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.394147 (E_RNA) where: Base-Base interactions energy: -643.120 where: short stacking energy: -273.087 Base-Backbone interact. energy: 0.432 local terms energy: -324.705914 where: bonds (distance) C4'-P energy: -65.967 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -934.529641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.529641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.290345 (E_RNA) where: Base-Base interactions energy: -635.491 where: short stacking energy: -267.789 Base-Backbone interact. energy: -0.232 local terms energy: -305.567689 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -65.033 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -86.858 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1278.671597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.671597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.312846 (E_RNA) where: Base-Base interactions energy: -871.049 where: short stacking energy: -378.337 Base-Backbone interact. energy: -0.464 local terms energy: -410.799053 where: bonds (distance) C4'-P energy: -79.642 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -87.038 flat angles P-C4'-P energy: -65.589 tors. eta vs tors. theta energy: -109.287 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1254.055390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.055390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.793506 (E_RNA) where: Base-Base interactions energy: -851.290 where: short stacking energy: -363.305 Base-Backbone interact. energy: -0.739 local terms energy: -405.764298 where: bonds (distance) C4'-P energy: -79.262 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -85.787 flat angles P-C4'-P energy: -63.366 tors. eta vs tors. theta energy: -107.558 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1246.184429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.184429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.038551 (E_RNA) where: Base-Base interactions energy: -841.743 where: short stacking energy: -357.254 Base-Backbone interact. energy: -1.521 local terms energy: -411.775083 where: bonds (distance) C4'-P energy: -86.139 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -88.766 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -115.605 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1183.275535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.275535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.363856 (E_RNA) where: Base-Base interactions energy: -818.069 where: short stacking energy: -356.498 Base-Backbone interact. energy: -0.187 local terms energy: -372.107135 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -74.645 flat angles C4'-P-C4' energy: -81.538 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -104.014 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1125.950224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.950224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.878778 (E_RNA) where: Base-Base interactions energy: -772.231 where: short stacking energy: -334.537 Base-Backbone interact. energy: 0.954 local terms energy: -359.602236 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -53.871 tors. eta vs tors. theta energy: -110.860 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1089.774756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.774756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.240926 (E_RNA) where: Base-Base interactions energy: -749.913 where: short stacking energy: -325.858 Base-Backbone interact. energy: -1.111 local terms energy: -343.216807 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -57.677 tors. eta vs tors. theta energy: -101.805 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1004.169796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.169796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.427107 (E_RNA) where: Base-Base interactions energy: -682.969 where: short stacking energy: -303.490 Base-Backbone interact. energy: -2.060 local terms energy: -328.397468 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -54.902 tors. eta vs tors. theta energy: -95.451 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -984.224277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.224277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.783669 (E_RNA) where: Base-Base interactions energy: -672.052 where: short stacking energy: -290.697 Base-Backbone interact. energy: -0.806 local terms energy: -313.926308 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -90.516 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -954.132343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.132343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.719833 (E_RNA) where: Base-Base interactions energy: -655.510 where: short stacking energy: -290.913 Base-Backbone interact. energy: 1.503 local terms energy: -304.712903 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -89.106 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -890.230921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.230921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.708365 (E_RNA) where: Base-Base interactions energy: -584.426 where: short stacking energy: -243.840 Base-Backbone interact. energy: -0.452 local terms energy: -310.831099 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -78.166 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -70.472 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1325.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.821203 (E_RNA) where: Base-Base interactions energy: -911.652 where: short stacking energy: -399.582 Base-Backbone interact. energy: 0.095 local terms energy: -418.263994 where: bonds (distance) C4'-P energy: -77.256 bonds (distance) P-C4' energy: -82.712 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -121.766 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1279.065941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.065941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.096824 (E_RNA) where: Base-Base interactions energy: -885.147 where: short stacking energy: -400.319 Base-Backbone interact. energy: -0.886 local terms energy: -401.063759 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -61.708 flat angles C4'-P-C4' energy: -83.703 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -118.836 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1213.723261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.723261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.496579 (E_RNA) where: Base-Base interactions energy: -828.557 where: short stacking energy: -358.679 Base-Backbone interact. energy: -0.512 local terms energy: -388.427876 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -77.780 flat angles C4'-P-C4' energy: -83.900 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -105.351 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1197.551669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.551669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.313820 (E_RNA) where: Base-Base interactions energy: -821.835 where: short stacking energy: -347.375 Base-Backbone interact. energy: -0.747 local terms energy: -383.731460 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -75.493 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -113.965 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1130.793931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.793931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.105190 (E_RNA) where: Base-Base interactions energy: -767.710 where: short stacking energy: -332.260 Base-Backbone interact. energy: -0.982 local terms energy: -365.413730 where: bonds (distance) C4'-P energy: -73.581 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -97.540 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1084.123228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.123228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.881501 (E_RNA) where: Base-Base interactions energy: -737.511 where: short stacking energy: -322.399 Base-Backbone interact. energy: 1.781 local terms energy: -351.151491 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -100.102 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1010.879869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.879869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.932085 (E_RNA) where: Base-Base interactions energy: -685.354 where: short stacking energy: -276.372 Base-Backbone interact. energy: -0.912 local terms energy: -332.666690 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -74.942 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -90.418 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -989.859701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.859701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.567247 (E_RNA) where: Base-Base interactions energy: -657.951 where: short stacking energy: -274.779 Base-Backbone interact. energy: 0.147 local terms energy: -333.762846 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -70.459 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -93.170 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -908.729110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.729110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.722482 (E_RNA) where: Base-Base interactions energy: -620.929 where: short stacking energy: -254.328 Base-Backbone interact. energy: -0.982 local terms energy: -287.811181 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -66.818 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -888.071119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.071119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.216976 (E_RNA) where: Base-Base interactions energy: -603.278 where: short stacking energy: -239.525 Base-Backbone interact. energy: -0.830 local terms energy: -287.108544 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -69.331 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -71.611 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1319.629594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.629594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.202909 (E_RNA) where: Base-Base interactions energy: -902.219 where: short stacking energy: -397.049 Base-Backbone interact. energy: -0.465 local terms energy: -421.519365 where: bonds (distance) C4'-P energy: -80.738 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -84.420 flat angles P-C4'-P energy: -57.223 tors. eta vs tors. theta energy: -120.800 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1267.747540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.747540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.080552 (E_RNA) where: Base-Base interactions energy: -874.179 where: short stacking energy: -383.577 Base-Backbone interact. energy: -0.880 local terms energy: -401.021883 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -91.279 flat angles P-C4'-P energy: -63.678 tors. eta vs tors. theta energy: -114.037 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1187.816127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.816127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.014176 (E_RNA) where: Base-Base interactions energy: -823.383 where: short stacking energy: -357.054 Base-Backbone interact. energy: -2.034 local terms energy: -372.597957 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -77.840 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -102.502 Dist. restrs. and SS energy: 10.198 (S_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: 108 Temperature: 1.050000 Total energy: -1188.689422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.689422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.804311 (E_RNA) where: Base-Base interactions energy: -828.933 where: short stacking energy: -353.956 Base-Backbone interact. energy: -0.144 local terms energy: -363.727748 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -52.608 tors. eta vs tors. theta energy: -107.399 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1135.520601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.520601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.139746 (E_RNA) where: Base-Base interactions energy: -794.782 where: short stacking energy: -335.898 Base-Backbone interact. energy: 0.413 local terms energy: -343.771285 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -74.623 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -98.308 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1132.264369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.264369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.533546 (E_RNA) where: Base-Base interactions energy: -782.940 where: short stacking energy: -339.836 Base-Backbone interact. energy: -1.112 local terms energy: -351.481532 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -76.739 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -99.703 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1027.886961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.886961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.844526 (E_RNA) where: Base-Base interactions energy: -694.115 where: short stacking energy: -306.695 Base-Backbone interact. energy: -2.546 local terms energy: -336.183772 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -77.866 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -90.343 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -994.617782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.617782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.301131 (E_RNA) where: Base-Base interactions energy: -655.075 where: short stacking energy: -277.801 Base-Backbone interact. energy: 0.716 local terms energy: -341.941839 where: bonds (distance) C4'-P energy: -71.198 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -88.101 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -910.477620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.477620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.056859 (E_RNA) where: Base-Base interactions energy: -591.143 where: short stacking energy: -259.571 Base-Backbone interact. energy: -1.296 local terms energy: -319.617656 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -85.320 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -859.895244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.895244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.332247 (E_RNA) where: Base-Base interactions energy: -599.099 where: short stacking energy: -245.714 Base-Backbone interact. energy: -0.122 local terms energy: -269.111029 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1308.051189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.051189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.301420 (E_RNA) where: Base-Base interactions energy: -896.147 where: short stacking energy: -387.232 Base-Backbone interact. energy: 0.920 local terms energy: -416.074327 where: bonds (distance) C4'-P energy: -74.914 bonds (distance) P-C4' energy: -77.744 flat angles C4'-P-C4' energy: -85.991 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -119.833 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1259.845344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.845344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.026553 (E_RNA) where: Base-Base interactions energy: -886.400 where: short stacking energy: -364.154 Base-Backbone interact. energy: -1.401 local terms energy: -381.225418 where: bonds (distance) C4'-P energy: -70.614 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -75.960 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -111.247 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1219.326824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.326824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.863364 (E_RNA) where: Base-Base interactions energy: -812.446 where: short stacking energy: -365.550 Base-Backbone interact. energy: 1.047 local terms energy: -418.464008 where: bonds (distance) C4'-P energy: -72.402 bonds (distance) P-C4' energy: -84.563 flat angles C4'-P-C4' energy: -86.015 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -121.184 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1145.450897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.450897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.537122 (E_RNA) where: Base-Base interactions energy: -783.773 where: short stacking energy: -340.468 Base-Backbone interact. energy: -0.270 local terms energy: -366.494618 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -65.522 flat angles C4'-P-C4' energy: -77.328 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -109.688 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1142.349969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.349969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.658120 (E_RNA) where: Base-Base interactions energy: -783.945 where: short stacking energy: -329.507 Base-Backbone interact. energy: -0.577 local terms energy: -361.135591 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -81.773 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -105.597 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1132.465612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.465612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.070642 (E_RNA) where: Base-Base interactions energy: -766.510 where: short stacking energy: -333.588 Base-Backbone interact. energy: -1.580 local terms energy: -369.980617 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -75.697 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -106.887 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1008.792471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.792471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.934070 (E_RNA) where: Base-Base interactions energy: -678.483 where: short stacking energy: -287.556 Base-Backbone interact. energy: -0.478 local terms energy: -335.973290 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -936.494590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.494590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.572194 (E_RNA) where: Base-Base interactions energy: -638.361 where: short stacking energy: -271.681 Base-Backbone interact. energy: 0.211 local terms energy: -308.422169 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -73.584 Dist. restrs. and SS energy: 10.078 (S_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: 109 Temperature: 1.300000 Total energy: -934.641383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.641383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.022268 (E_RNA) where: Base-Base interactions energy: -630.398 where: short stacking energy: -266.975 Base-Backbone interact. energy: -0.970 local terms energy: -304.654635 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -886.729639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.729639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.453766 (E_RNA) where: Base-Base interactions energy: -615.449 where: short stacking energy: -242.629 Base-Backbone interact. energy: 1.927 local terms energy: -279.932182 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: 6.724 (S_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: 110 Temperature: 0.900000 Total energy: -1289.204723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.204723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.873539 (E_RNA) where: Base-Base interactions energy: -887.549 where: short stacking energy: -381.235 Base-Backbone interact. energy: -0.873 local terms energy: -404.452301 where: bonds (distance) C4'-P energy: -79.653 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -78.980 flat angles P-C4'-P energy: -58.966 tors. eta vs tors. theta energy: -116.689 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1262.837088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.837088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.720532 (E_RNA) where: Base-Base interactions energy: -876.342 where: short stacking energy: -379.095 Base-Backbone interact. energy: -0.639 local terms energy: -393.740139 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -82.827 flat angles C4'-P-C4' energy: -76.219 flat angles P-C4'-P energy: -56.038 tors. eta vs tors. theta energy: -106.274 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1215.141578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.141578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.233488 (E_RNA) where: Base-Base interactions energy: -830.274 where: short stacking energy: -371.194 Base-Backbone interact. energy: -1.622 local terms energy: -393.337947 where: bonds (distance) C4'-P energy: -61.568 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -77.074 flat angles P-C4'-P energy: -64.747 tors. eta vs tors. theta energy: -114.794 Dist. restrs. and SS energy: 10.092 (S_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: 110 Temperature: 1.050000 Total energy: -1143.570820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.570820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.560336 (E_RNA) where: Base-Base interactions energy: -770.440 where: short stacking energy: -335.539 Base-Backbone interact. energy: 3.389 local terms energy: -379.509024 where: bonds (distance) C4'-P energy: -76.198 bonds (distance) P-C4' energy: -77.875 flat angles C4'-P-C4' energy: -81.188 flat angles P-C4'-P energy: -53.910 tors. eta vs tors. theta energy: -90.338 Dist. restrs. and SS energy: 2.990 (S_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: 110 Temperature: 1.100000 Total energy: -1173.489386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.489386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.229274 (E_RNA) where: Base-Base interactions energy: -789.065 where: short stacking energy: -340.505 Base-Backbone interact. energy: -0.452 local terms energy: -387.712469 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -76.432 flat angles C4'-P-C4' energy: -78.522 flat angles P-C4'-P energy: -54.304 tors. eta vs tors. theta energy: -109.325 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1110.550249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.550249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.987907 (E_RNA) where: Base-Base interactions energy: -756.503 where: short stacking energy: -326.357 Base-Backbone interact. energy: -0.632 local terms energy: -356.853391 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -107.785 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -982.402731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.402731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.158430 (E_RNA) where: Base-Base interactions energy: -652.609 where: short stacking energy: -277.806 Base-Backbone interact. energy: 0.100 local terms energy: -332.648606 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -76.389 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -997.789215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.789215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.961952 (E_RNA) where: Base-Base interactions energy: -664.107 where: short stacking energy: -278.838 Base-Backbone interact. energy: -0.419 local terms energy: -339.435576 where: bonds (distance) C4'-P energy: -74.789 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -72.572 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -82.742 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -922.168677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.168677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.809299 (E_RNA) where: Base-Base interactions energy: -624.736 where: short stacking energy: -279.409 Base-Backbone interact. energy: 0.459 local terms energy: -299.533119 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -920.306367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.306367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.083413 (E_RNA) where: Base-Base interactions energy: -621.069 where: short stacking energy: -281.655 Base-Backbone interact. energy: -0.683 local terms energy: -311.331194 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -80.042 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: 12.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1293.111911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.111911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.075396 (E_RNA) where: Base-Base interactions energy: -878.664 where: short stacking energy: -381.750 Base-Backbone interact. energy: -1.199 local terms energy: -417.212465 where: bonds (distance) C4'-P energy: -81.649 bonds (distance) P-C4' energy: -78.972 flat angles C4'-P-C4' energy: -81.204 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -119.381 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1244.361378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.361378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.483764 (E_RNA) where: Base-Base interactions energy: -853.259 where: short stacking energy: -377.366 Base-Backbone interact. energy: -1.557 local terms energy: -398.667929 where: bonds (distance) C4'-P energy: -73.687 bonds (distance) P-C4' energy: -77.241 flat angles C4'-P-C4' energy: -89.252 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -116.336 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1257.400959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.400959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.866580 (E_RNA) where: Base-Base interactions energy: -868.950 where: short stacking energy: -372.795 Base-Backbone interact. energy: -1.000 local terms energy: -395.916232 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -119.529 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1157.515011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.515011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.076708 (E_RNA) where: Base-Base interactions energy: -787.379 where: short stacking energy: -324.655 Base-Backbone interact. energy: -2.105 local terms energy: -373.592845 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -79.046 flat angles C4'-P-C4' energy: -79.060 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -99.592 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1133.095976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.095976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.463736 (E_RNA) where: Base-Base interactions energy: -796.257 where: short stacking energy: -343.359 Base-Backbone interact. energy: -1.463 local terms energy: -337.744282 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -102.062 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1091.997114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.997114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.019254 (E_RNA) where: Base-Base interactions energy: -739.689 where: short stacking energy: -319.201 Base-Backbone interact. energy: -0.328 local terms energy: -359.001936 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -54.590 tors. eta vs tors. theta energy: -97.843 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1004.948933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.948933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.143713 (E_RNA) where: Base-Base interactions energy: -651.325 where: short stacking energy: -291.714 Base-Backbone interact. energy: -0.575 local terms energy: -360.243639 where: bonds (distance) C4'-P energy: -70.909 bonds (distance) P-C4' energy: -73.576 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -92.392 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -957.287447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.287447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.827959 (E_RNA) where: Base-Base interactions energy: -644.956 where: short stacking energy: -256.723 Base-Backbone interact. energy: -1.943 local terms energy: -312.928712 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -68.431 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -969.935791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.935791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.820602 (E_RNA) where: Base-Base interactions energy: -681.369 where: short stacking energy: -286.691 Base-Backbone interact. energy: -0.273 local terms energy: -295.179042 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -946.406343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.406343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.331517 (E_RNA) where: Base-Base interactions energy: -662.886 where: short stacking energy: -267.262 Base-Backbone interact. energy: -1.319 local terms energy: -288.126307 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -86.155 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1297.580394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.580394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.461283 (E_RNA) where: Base-Base interactions energy: -914.648 where: short stacking energy: -387.455 Base-Backbone interact. energy: -0.992 local terms energy: -385.821169 where: bonds (distance) C4'-P energy: -71.335 bonds (distance) P-C4' energy: -73.367 flat angles C4'-P-C4' energy: -74.637 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -112.702 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1236.532975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.532975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.651416 (E_RNA) where: Base-Base interactions energy: -839.467 where: short stacking energy: -379.763 Base-Backbone interact. energy: -0.259 local terms energy: -406.924625 where: bonds (distance) C4'-P energy: -75.498 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -82.116 flat angles P-C4'-P energy: -64.995 tors. eta vs tors. theta energy: -113.199 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1238.617929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.617929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.746474 (E_RNA) where: Base-Base interactions energy: -860.010 where: short stacking energy: -370.945 Base-Backbone interact. energy: 0.052 local terms energy: -387.788542 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -69.703 flat angles C4'-P-C4' energy: -81.285 flat angles P-C4'-P energy: -60.162 tors. eta vs tors. theta energy: -101.461 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1163.436277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.436277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.115811 (E_RNA) where: Base-Base interactions energy: -793.056 where: short stacking energy: -347.512 Base-Backbone interact. energy: 1.166 local terms energy: -376.225688 where: bonds (distance) C4'-P energy: -67.751 bonds (distance) P-C4' energy: -68.489 flat angles C4'-P-C4' energy: -79.126 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -106.012 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1116.956945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.956945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.902200 (E_RNA) where: Base-Base interactions energy: -760.243 where: short stacking energy: -320.376 Base-Backbone interact. energy: -0.719 local terms energy: -362.940784 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -73.221 flat angles C4'-P-C4' energy: -80.248 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -100.955 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1105.404557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.404557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.477244 (E_RNA) where: Base-Base interactions energy: -749.911 where: short stacking energy: -318.941 Base-Backbone interact. energy: -1.248 local terms energy: -358.317534 where: bonds (distance) C4'-P energy: -63.493 bonds (distance) P-C4' energy: -71.393 flat angles C4'-P-C4' energy: -77.993 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -103.319 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -991.725672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.725672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.175417 (E_RNA) where: Base-Base interactions energy: -681.004 where: short stacking energy: -278.827 Base-Backbone interact. energy: -0.507 local terms energy: -312.664947 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -70.215 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -82.090 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -971.732539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.732539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.639463 (E_RNA) where: Base-Base interactions energy: -670.472 where: short stacking energy: -277.104 Base-Backbone interact. energy: -1.174 local terms energy: -303.993183 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -966.994414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.994414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.985770 (E_RNA) where: Base-Base interactions energy: -673.101 where: short stacking energy: -290.220 Base-Backbone interact. energy: -0.965 local terms energy: -297.919721 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -78.521 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -915.382360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.382360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.256912 (E_RNA) where: Base-Base interactions energy: -615.671 where: short stacking energy: -263.420 Base-Backbone interact. energy: -1.337 local terms energy: -305.249250 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -81.944 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1322.453695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.453695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.391038 (E_RNA) where: Base-Base interactions energy: -916.645 where: short stacking energy: -388.372 Base-Backbone interact. energy: -1.210 local terms energy: -407.536590 where: bonds (distance) C4'-P energy: -73.095 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -84.225 flat angles P-C4'-P energy: -63.193 tors. eta vs tors. theta energy: -118.307 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1279.866697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.866697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.237488 (E_RNA) where: Base-Base interactions energy: -903.741 where: short stacking energy: -381.561 Base-Backbone interact. energy: 0.078 local terms energy: -387.575353 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -58.409 tors. eta vs tors. theta energy: -109.170 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1197.148068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.148068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.920266 (E_RNA) where: Base-Base interactions energy: -822.662 where: short stacking energy: -369.517 Base-Backbone interact. energy: 0.984 local terms energy: -383.242100 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -85.571 flat angles P-C4'-P energy: -55.444 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: 7.772 (S_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: 113 Temperature: 1.050000 Total energy: -1186.544156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.544156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.359085 (E_RNA) where: Base-Base interactions energy: -786.576 where: short stacking energy: -351.538 Base-Backbone interact. energy: -0.485 local terms energy: -403.297932 where: bonds (distance) C4'-P energy: -71.514 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -113.013 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1136.000694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.000694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.731702 (E_RNA) where: Base-Base interactions energy: -793.758 where: short stacking energy: -331.485 Base-Backbone interact. energy: -0.165 local terms energy: -346.808866 where: bonds (distance) C4'-P energy: -66.387 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -104.748 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1114.553528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.553528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.613378 (E_RNA) where: Base-Base interactions energy: -760.107 where: short stacking energy: -341.459 Base-Backbone interact. energy: -0.231 local terms energy: -358.275523 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -50.079 tors. eta vs tors. theta energy: -105.932 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -982.385068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.385068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.430438 (E_RNA) where: Base-Base interactions energy: -632.052 where: short stacking energy: -270.561 Base-Backbone interact. energy: -0.111 local terms energy: -354.266830 where: bonds (distance) C4'-P energy: -69.606 bonds (distance) P-C4' energy: -64.761 flat angles C4'-P-C4' energy: -89.919 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -80.144 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1005.888424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.888424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.220370 (E_RNA) where: Base-Base interactions energy: -680.572 where: short stacking energy: -295.723 Base-Backbone interact. energy: -1.992 local terms energy: -328.656521 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -86.997 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -942.583821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.583821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.737638 (E_RNA) where: Base-Base interactions energy: -644.513 where: short stacking energy: -277.876 Base-Backbone interact. energy: 0.600 local terms energy: -300.824797 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -890.703013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.703013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.661983 (E_RNA) where: Base-Base interactions energy: -589.605 where: short stacking energy: -234.371 Base-Backbone interact. energy: -1.832 local terms energy: -302.225674 where: bonds (distance) C4'-P energy: -63.542 bonds (distance) P-C4' energy: -67.557 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1312.376570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.376570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.970685 (E_RNA) where: Base-Base interactions energy: -903.852 where: short stacking energy: -385.940 Base-Backbone interact. energy: -2.461 local terms energy: -414.657935 where: bonds (distance) C4'-P energy: -79.030 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -88.303 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -114.335 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1276.703223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.703223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.081244 (E_RNA) where: Base-Base interactions energy: -891.085 where: short stacking energy: -375.010 Base-Backbone interact. energy: -0.803 local terms energy: -388.192896 where: bonds (distance) C4'-P energy: -71.646 bonds (distance) P-C4' energy: -68.398 flat angles C4'-P-C4' energy: -84.222 flat angles P-C4'-P energy: -57.072 tors. eta vs tors. theta energy: -106.855 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1196.592637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.592637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.332112 (E_RNA) where: Base-Base interactions energy: -821.225 where: short stacking energy: -396.666 Base-Backbone interact. energy: -2.054 local terms energy: -377.052651 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -89.596 flat angles P-C4'-P energy: -59.900 tors. eta vs tors. theta energy: -117.342 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1164.669621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.669621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.482592 (E_RNA) where: Base-Base interactions energy: -800.799 where: short stacking energy: -360.113 Base-Backbone interact. energy: -1.334 local terms energy: -366.349068 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -73.877 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -110.292 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1167.818186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.818186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.184495 (E_RNA) where: Base-Base interactions energy: -796.525 where: short stacking energy: -338.371 Base-Backbone interact. energy: 1.160 local terms energy: -376.819027 where: bonds (distance) C4'-P energy: -70.711 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -80.904 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -112.303 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1102.140056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.140056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.523943 (E_RNA) where: Base-Base interactions energy: -730.553 where: short stacking energy: -314.491 Base-Backbone interact. energy: -2.259 local terms energy: -375.711631 where: bonds (distance) C4'-P energy: -76.699 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -75.416 flat angles P-C4'-P energy: -62.605 tors. eta vs tors. theta energy: -96.581 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1030.343583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.343583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.723110 (E_RNA) where: Base-Base interactions energy: -704.976 where: short stacking energy: -305.884 Base-Backbone interact. energy: -0.941 local terms energy: -331.805475 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -94.068 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -956.892778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.892778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.434935 (E_RNA) where: Base-Base interactions energy: -645.516 where: short stacking energy: -271.677 Base-Backbone interact. energy: 3.127 local terms energy: -317.045880 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -89.048 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -968.439667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.439667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.014762 (E_RNA) where: Base-Base interactions energy: -663.675 where: short stacking energy: -285.558 Base-Backbone interact. energy: -0.519 local terms energy: -305.820446 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -68.756 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -84.341 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -949.525963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.525963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.982293 (E_RNA) where: Base-Base interactions energy: -640.491 where: short stacking energy: -273.328 Base-Backbone interact. energy: -1.466 local terms energy: -311.025594 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -96.317 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1329.121094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.121094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.085057 (E_RNA) where: Base-Base interactions energy: -917.201 where: short stacking energy: -392.145 Base-Backbone interact. energy: -1.648 local terms energy: -420.235375 where: bonds (distance) C4'-P energy: -76.376 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -120.213 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1282.037431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.037431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.715955 (E_RNA) where: Base-Base interactions energy: -886.881 where: short stacking energy: -378.239 Base-Backbone interact. energy: -1.316 local terms energy: -398.518405 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -77.891 flat angles C4'-P-C4' energy: -88.678 flat angles P-C4'-P energy: -50.856 tors. eta vs tors. theta energy: -110.093 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1234.647379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.647379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.254139 (E_RNA) where: Base-Base interactions energy: -843.022 where: short stacking energy: -391.821 Base-Backbone interact. energy: -0.440 local terms energy: -395.791569 where: bonds (distance) C4'-P energy: -61.074 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -81.856 flat angles P-C4'-P energy: -59.658 tors. eta vs tors. theta energy: -116.498 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1155.562013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.562013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.210028 (E_RNA) where: Base-Base interactions energy: -784.697 where: short stacking energy: -345.286 Base-Backbone interact. energy: -0.273 local terms energy: -375.239799 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -58.320 tors. eta vs tors. theta energy: -107.557 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1132.343156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.343156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.471042 (E_RNA) where: Base-Base interactions energy: -761.515 where: short stacking energy: -327.373 Base-Backbone interact. energy: -0.207 local terms energy: -374.749192 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -73.187 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -105.466 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1091.940480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.940480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.429196 (E_RNA) where: Base-Base interactions energy: -752.889 where: short stacking energy: -331.783 Base-Backbone interact. energy: -0.346 local terms energy: -345.194173 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -80.800 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -99.446 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1015.219308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.219308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.993748 (E_RNA) where: Base-Base interactions energy: -673.349 where: short stacking energy: -266.721 Base-Backbone interact. energy: -2.299 local terms energy: -343.345511 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -90.313 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -965.156225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.156225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.303036 (E_RNA) where: Base-Base interactions energy: -656.088 where: short stacking energy: -287.279 Base-Backbone interact. energy: 4.739 local terms energy: -316.954195 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -76.438 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -914.729883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.729883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.004146 (E_RNA) where: Base-Base interactions energy: -630.114 where: short stacking energy: -248.324 Base-Backbone interact. energy: 0.893 local terms energy: -292.782927 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -935.499438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.499438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.480361 (E_RNA) where: Base-Base interactions energy: -628.316 where: short stacking energy: -272.930 Base-Backbone interact. energy: 1.902 local terms energy: -311.066638 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -67.910 flat angles C4'-P-C4' energy: -66.771 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1321.486629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.486629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.885132 (E_RNA) where: Base-Base interactions energy: -905.293 where: short stacking energy: -410.742 Base-Backbone interact. energy: -0.379 local terms energy: -424.212996 where: bonds (distance) C4'-P energy: -71.947 bonds (distance) P-C4' energy: -80.491 flat angles C4'-P-C4' energy: -87.738 flat angles P-C4'-P energy: -61.754 tors. eta vs tors. theta energy: -122.284 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1269.982900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.982900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.233858 (E_RNA) where: Base-Base interactions energy: -874.989 where: short stacking energy: -378.204 Base-Backbone interact. energy: -0.334 local terms energy: -398.910898 where: bonds (distance) C4'-P energy: -77.602 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -109.187 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1223.072786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.072786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.746490 (E_RNA) where: Base-Base interactions energy: -831.785 where: short stacking energy: -384.607 Base-Backbone interact. energy: -0.916 local terms energy: -395.044946 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -64.615 tors. eta vs tors. theta energy: -114.527 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1144.251267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.251267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.199059 (E_RNA) where: Base-Base interactions energy: -801.300 where: short stacking energy: -326.899 Base-Backbone interact. energy: 1.340 local terms energy: -352.239156 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -103.313 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1128.673266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.673266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.623123 (E_RNA) where: Base-Base interactions energy: -771.344 where: short stacking energy: -329.401 Base-Backbone interact. energy: -0.189 local terms energy: -364.090157 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -64.929 flat angles C4'-P-C4' energy: -82.139 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -102.643 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1079.649239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.649239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.539528 (E_RNA) where: Base-Base interactions energy: -749.840 where: short stacking energy: -310.031 Base-Backbone interact. energy: -1.660 local terms energy: -333.039598 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -78.085 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -91.818 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1020.932263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.211092 (E_RNA) where: Base-Base interactions energy: -680.377 where: short stacking energy: -297.507 Base-Backbone interact. energy: 4.631 local terms energy: -346.465204 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -81.429 flat angles C4'-P-C4' energy: -71.888 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -92.168 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -928.929221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.929221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.528649 (E_RNA) where: Base-Base interactions energy: -630.835 where: short stacking energy: -255.628 Base-Backbone interact. energy: 3.105 local terms energy: -304.798864 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -52.968 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -964.940654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.940654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.008781 (E_RNA) where: Base-Base interactions energy: -642.218 where: short stacking energy: -269.520 Base-Backbone interact. energy: -1.828 local terms energy: -322.963006 where: bonds (distance) C4'-P energy: -68.011 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -85.737 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -922.105090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.105090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.918900 (E_RNA) where: Base-Base interactions energy: -636.586 where: short stacking energy: -266.954 Base-Backbone interact. energy: -1.289 local terms energy: -291.043538 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -67.503 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1326.627604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.627604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.145553 (E_RNA) where: Base-Base interactions energy: -920.162 where: short stacking energy: -398.318 Base-Backbone interact. energy: -1.784 local terms energy: -414.200305 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -68.748 flat angles C4'-P-C4' energy: -89.364 flat angles P-C4'-P energy: -70.423 tors. eta vs tors. theta energy: -119.213 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1278.194737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.194737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.547790 (E_RNA) where: Base-Base interactions energy: -897.874 where: short stacking energy: -396.498 Base-Backbone interact. energy: -2.832 local terms energy: -381.841184 where: bonds (distance) C4'-P energy: -66.330 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -81.373 flat angles P-C4'-P energy: -53.483 tors. eta vs tors. theta energy: -117.770 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1221.631313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.631313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.696174 (E_RNA) where: Base-Base interactions energy: -838.216 where: short stacking energy: -396.076 Base-Backbone interact. energy: -0.361 local terms energy: -387.119943 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -80.469 flat angles P-C4'-P energy: -55.863 tors. eta vs tors. theta energy: -122.923 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1157.416839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.807405 (E_RNA) where: Base-Base interactions energy: -784.229 where: short stacking energy: -337.407 Base-Backbone interact. energy: 2.477 local terms energy: -379.055656 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -80.163 flat angles C4'-P-C4' energy: -78.768 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -101.151 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1107.448253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.448253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.942031 (E_RNA) where: Base-Base interactions energy: -756.062 where: short stacking energy: -328.512 Base-Backbone interact. energy: -0.374 local terms energy: -358.505077 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -79.865 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -89.996 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1091.405429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.405429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.662555 (E_RNA) where: Base-Base interactions energy: -737.646 where: short stacking energy: -332.610 Base-Backbone interact. energy: -0.090 local terms energy: -356.926172 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -66.866 flat angles C4'-P-C4' energy: -75.060 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -112.208 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1037.508052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.508052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.488867 (E_RNA) where: Base-Base interactions energy: -717.050 where: short stacking energy: -318.502 Base-Backbone interact. energy: -0.915 local terms energy: -323.523370 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -88.059 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -983.670030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.670030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.479240 (E_RNA) where: Base-Base interactions energy: -660.476 where: short stacking energy: -301.577 Base-Backbone interact. energy: -0.180 local terms energy: -325.823367 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -95.894 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -890.507735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.507735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.089439 (E_RNA) where: Base-Base interactions energy: -574.579 where: short stacking energy: -229.773 Base-Backbone interact. energy: -1.395 local terms energy: -316.115718 where: bonds (distance) C4'-P energy: -60.700 bonds (distance) P-C4' energy: -73.169 flat angles C4'-P-C4' energy: -78.287 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -908.568478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.568478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.617247 (E_RNA) where: Base-Base interactions energy: -618.586 where: short stacking energy: -257.639 Base-Backbone interact. energy: -0.708 local terms energy: -298.323253 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -63.373 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1299.235921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.235921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.509859 (E_RNA) where: Base-Base interactions energy: -898.730 where: short stacking energy: -395.971 Base-Backbone interact. energy: -2.041 local terms energy: -401.738715 where: bonds (distance) C4'-P energy: -78.410 bonds (distance) P-C4' energy: -79.401 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -115.081 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1333.538436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.538436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.410461 (E_RNA) where: Base-Base interactions energy: -933.317 where: short stacking energy: -416.232 Base-Backbone interact. energy: 1.221 local terms energy: -411.313967 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -84.807 flat angles P-C4'-P energy: -66.305 tors. eta vs tors. theta energy: -123.359 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1187.810153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.810153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.737065 (E_RNA) where: Base-Base interactions energy: -805.731 where: short stacking energy: -352.408 Base-Backbone interact. energy: -1.329 local terms energy: -383.676578 where: bonds (distance) C4'-P energy: -69.039 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -82.588 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -109.471 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1194.477654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.477654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.997827 (E_RNA) where: Base-Base interactions energy: -795.981 where: short stacking energy: -366.096 Base-Backbone interact. energy: -0.347 local terms energy: -401.670264 where: bonds (distance) C4'-P energy: -76.572 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -85.058 flat angles P-C4'-P energy: -57.644 tors. eta vs tors. theta energy: -119.910 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1113.431015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.431015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.374672 (E_RNA) where: Base-Base interactions energy: -769.637 where: short stacking energy: -323.897 Base-Backbone interact. energy: 3.778 local terms energy: -353.515594 where: bonds (distance) C4'-P energy: -73.002 bonds (distance) P-C4' energy: -79.175 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -90.837 Dist. restrs. and SS energy: 5.944 (S_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: 118 Temperature: 1.150000 Total energy: -1103.506025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.506025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.232548 (E_RNA) where: Base-Base interactions energy: -733.413 where: short stacking energy: -307.424 Base-Backbone interact. energy: -1.843 local terms energy: -371.977214 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -83.233 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1010.743378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.743378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.116806 (E_RNA) where: Base-Base interactions energy: -677.158 where: short stacking energy: -304.565 Base-Backbone interact. energy: -2.836 local terms energy: -332.122606 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -66.619 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -96.784 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -969.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.751487 (E_RNA) where: Base-Base interactions energy: -632.764 where: short stacking energy: -262.101 Base-Backbone interact. energy: -1.257 local terms energy: -337.730357 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -80.007 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -891.500516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.500516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.856367 (E_RNA) where: Base-Base interactions energy: -601.309 where: short stacking energy: -251.575 Base-Backbone interact. energy: 0.401 local terms energy: -299.949182 where: bonds (distance) C4'-P energy: -64.031 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -874.477092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.477092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.112700 (E_RNA) where: Base-Base interactions energy: -596.824 where: short stacking energy: -250.397 Base-Backbone interact. energy: -0.682 local terms energy: -279.606441 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -67.141 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1312.977221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.977221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.088172 (E_RNA) where: Base-Base interactions energy: -897.288 where: short stacking energy: -380.384 Base-Backbone interact. energy: -1.019 local terms energy: -417.781219 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -77.495 flat angles C4'-P-C4' energy: -85.398 flat angles P-C4'-P energy: -62.858 tors. eta vs tors. theta energy: -119.053 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1281.783907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.783907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.255126 (E_RNA) where: Base-Base interactions energy: -888.874 where: short stacking energy: -384.400 Base-Backbone interact. energy: -2.912 local terms energy: -399.468364 where: bonds (distance) C4'-P energy: -70.171 bonds (distance) P-C4' energy: -76.865 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -118.280 Dist. restrs. and SS energy: 9.471 (S_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: 119 Temperature: 1.000000 Total energy: -1188.296031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.296031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.426532 (E_RNA) where: Base-Base interactions energy: -801.948 where: short stacking energy: -359.227 Base-Backbone interact. energy: -0.594 local terms energy: -389.885306 where: bonds (distance) C4'-P energy: -67.820 bonds (distance) P-C4' energy: -75.650 flat angles C4'-P-C4' energy: -82.849 flat angles P-C4'-P energy: -52.128 tors. eta vs tors. theta energy: -111.438 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1173.234852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.234852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.254717 (E_RNA) where: Base-Base interactions energy: -787.669 where: short stacking energy: -342.634 Base-Backbone interact. energy: -1.401 local terms energy: -388.185076 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -77.251 flat angles C4'-P-C4' energy: -85.315 flat angles P-C4'-P energy: -55.217 tors. eta vs tors. theta energy: -107.897 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1139.561647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.561647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.475578 (E_RNA) where: Base-Base interactions energy: -775.889 where: short stacking energy: -338.135 Base-Backbone interact. energy: -1.830 local terms energy: -370.756771 where: bonds (distance) C4'-P energy: -72.954 bonds (distance) P-C4' energy: -80.825 flat angles C4'-P-C4' energy: -78.137 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -98.151 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1087.888655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.888655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.259672 (E_RNA) where: Base-Base interactions energy: -729.981 where: short stacking energy: -312.926 Base-Backbone interact. energy: -0.888 local terms energy: -362.391156 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -75.046 flat angles C4'-P-C4' energy: -78.612 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -100.410 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1010.953620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.953620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.010568 (E_RNA) where: Base-Base interactions energy: -708.949 where: short stacking energy: -313.446 Base-Backbone interact. energy: 1.870 local terms energy: -305.931941 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -68.184 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -82.111 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -997.676339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.676339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.139520 (E_RNA) where: Base-Base interactions energy: -680.319 where: short stacking energy: -288.109 Base-Backbone interact. energy: -1.054 local terms energy: -318.766122 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -91.406 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -908.705206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.705206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.918690 (E_RNA) where: Base-Base interactions energy: -597.776 where: short stacking energy: -251.429 Base-Backbone interact. energy: 0.698 local terms energy: -315.840153 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -73.612 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -903.209542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.209542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.024764 (E_RNA) where: Base-Base interactions energy: -622.563 where: short stacking energy: -257.288 Base-Backbone interact. energy: -1.704 local terms energy: -284.757659 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1288.519800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.519800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.210922 (E_RNA) where: Base-Base interactions energy: -879.283 where: short stacking energy: -391.216 Base-Backbone interact. energy: -0.417 local terms energy: -411.511050 where: bonds (distance) C4'-P energy: -81.856 bonds (distance) P-C4' energy: -77.076 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -56.914 tors. eta vs tors. theta energy: -113.481 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1255.091054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.091054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.691751 (E_RNA) where: Base-Base interactions energy: -861.582 where: short stacking energy: -358.444 Base-Backbone interact. energy: 0.208 local terms energy: -402.316953 where: bonds (distance) C4'-P energy: -78.314 bonds (distance) P-C4' energy: -76.852 flat angles C4'-P-C4' energy: -80.183 flat angles P-C4'-P energy: -57.068 tors. eta vs tors. theta energy: -109.900 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1228.617344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.617344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.458189 (E_RNA) where: Base-Base interactions energy: -821.477 where: short stacking energy: -382.465 Base-Backbone interact. energy: -1.152 local terms energy: -410.829081 where: bonds (distance) C4'-P energy: -73.843 bonds (distance) P-C4' energy: -79.340 flat angles C4'-P-C4' energy: -80.371 flat angles P-C4'-P energy: -58.933 tors. eta vs tors. theta energy: -118.342 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1171.563454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.563454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.141002 (E_RNA) where: Base-Base interactions energy: -810.956 where: short stacking energy: -366.381 Base-Backbone interact. energy: -0.583 local terms energy: -363.602248 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -83.463 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -107.269 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1137.123657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.123657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.445228 (E_RNA) where: Base-Base interactions energy: -778.811 where: short stacking energy: -316.876 Base-Backbone interact. energy: -0.686 local terms energy: -363.948038 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -81.164 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -100.035 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1082.069204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.069204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.058608 (E_RNA) where: Base-Base interactions energy: -759.190 where: short stacking energy: -312.725 Base-Backbone interact. energy: -1.557 local terms energy: -324.310940 where: bonds (distance) C4'-P energy: -67.103 bonds (distance) P-C4' energy: -65.670 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -88.137 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1006.589609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.589609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.422803 (E_RNA) where: Base-Base interactions energy: -661.670 where: short stacking energy: -309.562 Base-Backbone interact. energy: -1.052 local terms energy: -346.701057 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -94.597 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -963.204711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.204711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.129976 (E_RNA) where: Base-Base interactions energy: -645.801 where: short stacking energy: -268.748 Base-Backbone interact. energy: -1.527 local terms energy: -317.801242 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -890.244731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.244731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.259748 (E_RNA) where: Base-Base interactions energy: -597.544 where: short stacking energy: -257.329 Base-Backbone interact. energy: -0.439 local terms energy: -296.277210 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -69.001 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -872.979694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.979694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.540937 (E_RNA) where: Base-Base interactions energy: -572.027 where: short stacking energy: -234.523 Base-Backbone interact. energy: 0.353 local terms energy: -306.867119 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -71.425 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1294.408091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.408091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.669429 (E_RNA) where: Base-Base interactions energy: -890.501 where: short stacking energy: -375.840 Base-Backbone interact. energy: -0.194 local terms energy: -407.974411 where: bonds (distance) C4'-P energy: -79.865 bonds (distance) P-C4' energy: -82.461 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -59.754 tors. eta vs tors. theta energy: -103.105 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1224.792009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.792009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.466938 (E_RNA) where: Base-Base interactions energy: -844.449 where: short stacking energy: -379.288 Base-Backbone interact. energy: -0.970 local terms energy: -383.048329 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -74.334 flat angles C4'-P-C4' energy: -82.044 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -108.390 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1207.687880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.687880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.858033 (E_RNA) where: Base-Base interactions energy: -829.472 where: short stacking energy: -368.445 Base-Backbone interact. energy: -0.040 local terms energy: -384.346110 where: bonds (distance) C4'-P energy: -77.770 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -74.274 flat angles P-C4'-P energy: -60.405 tors. eta vs tors. theta energy: -115.303 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1156.782239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.782239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.072172 (E_RNA) where: Base-Base interactions energy: -794.025 where: short stacking energy: -329.195 Base-Backbone interact. energy: -0.887 local terms energy: -373.160704 where: bonds (distance) C4'-P energy: -75.940 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -83.363 flat angles P-C4'-P energy: -48.058 tors. eta vs tors. theta energy: -99.766 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1125.611106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.611106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.136982 (E_RNA) where: Base-Base interactions energy: -762.497 where: short stacking energy: -318.427 Base-Backbone interact. energy: -0.580 local terms energy: -367.059321 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -63.024 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -108.574 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1062.485861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.485861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.703607 (E_RNA) where: Base-Base interactions energy: -719.474 where: short stacking energy: -306.260 Base-Backbone interact. energy: -1.220 local terms energy: -348.008910 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -74.655 flat angles C4'-P-C4' energy: -73.495 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -97.975 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1020.773871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.773871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.652477 (E_RNA) where: Base-Base interactions energy: -673.487 where: short stacking energy: -287.924 Base-Backbone interact. energy: 0.680 local terms energy: -349.844697 where: bonds (distance) C4'-P energy: -67.974 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -71.111 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -87.124 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -964.999929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.999929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.009337 (E_RNA) where: Base-Base interactions energy: -642.626 where: short stacking energy: -285.529 Base-Backbone interact. energy: 3.152 local terms energy: -332.535499 where: bonds (distance) C4'-P energy: -58.297 bonds (distance) P-C4' energy: -67.566 flat angles C4'-P-C4' energy: -71.521 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -917.735924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.735924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.109055 (E_RNA) where: Base-Base interactions energy: -637.721 where: short stacking energy: -260.574 Base-Backbone interact. energy: -0.165 local terms energy: -283.223593 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -69.159 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -859.549963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.549963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.846588 (E_RNA) where: Base-Base interactions energy: -584.920 where: short stacking energy: -227.381 Base-Backbone interact. energy: 1.262 local terms energy: -278.189290 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1265.474310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.474310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.155446 (E_RNA) where: Base-Base interactions energy: -855.653 where: short stacking energy: -409.416 Base-Backbone interact. energy: -0.613 local terms energy: -411.889568 where: bonds (distance) C4'-P energy: -73.611 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -87.653 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -113.758 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1269.469516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.469516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.453992 (E_RNA) where: Base-Base interactions energy: -881.192 where: short stacking energy: -370.516 Base-Backbone interact. energy: -1.248 local terms energy: -391.014330 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -75.178 flat angles C4'-P-C4' energy: -77.847 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -113.553 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1221.161641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.161641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.903003 (E_RNA) where: Base-Base interactions energy: -820.569 where: short stacking energy: -359.369 Base-Backbone interact. energy: 6.060 local terms energy: -419.393663 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -87.601 flat angles C4'-P-C4' energy: -89.252 flat angles P-C4'-P energy: -57.706 tors. eta vs tors. theta energy: -113.513 Dist. restrs. and SS energy: 12.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1206.701949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.701949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.378875 (E_RNA) where: Base-Base interactions energy: -834.344 where: short stacking energy: -350.899 Base-Backbone interact. energy: -1.076 local terms energy: -376.958598 where: bonds (distance) C4'-P energy: -71.612 bonds (distance) P-C4' energy: -81.169 flat angles C4'-P-C4' energy: -71.032 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -102.143 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1115.600797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.600797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.531497 (E_RNA) where: Base-Base interactions energy: -769.114 where: short stacking energy: -333.709 Base-Backbone interact. energy: -0.399 local terms energy: -352.017999 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -78.962 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -96.732 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1095.155174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.155174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.619984 (E_RNA) where: Base-Base interactions energy: -747.515 where: short stacking energy: -326.089 Base-Backbone interact. energy: -0.573 local terms energy: -351.532571 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -69.503 flat angles C4'-P-C4' energy: -81.119 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -88.397 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -978.331568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.331568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.596247 (E_RNA) where: Base-Base interactions energy: -665.566 where: short stacking energy: -290.699 Base-Backbone interact. energy: 0.873 local terms energy: -319.903832 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -979.898936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.898936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.745066 (E_RNA) where: Base-Base interactions energy: -676.944 where: short stacking energy: -287.377 Base-Backbone interact. energy: -0.664 local terms energy: -304.137189 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -77.860 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -932.988633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.988633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.903241 (E_RNA) where: Base-Base interactions energy: -636.576 where: short stacking energy: -249.846 Base-Backbone interact. energy: -0.392 local terms energy: -297.935123 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -826.000554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.000554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.856374 (E_RNA) where: Base-Base interactions energy: -550.948 where: short stacking energy: -229.867 Base-Backbone interact. energy: -0.843 local terms energy: -286.064959 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1267.210560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.210560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.653269 (E_RNA) where: Base-Base interactions energy: -834.110 where: short stacking energy: -399.563 Base-Backbone interact. energy: -0.441 local terms energy: -436.102247 where: bonds (distance) C4'-P energy: -82.164 bonds (distance) P-C4' energy: -81.154 flat angles C4'-P-C4' energy: -83.497 flat angles P-C4'-P energy: -61.739 tors. eta vs tors. theta energy: -127.547 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1277.971924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.971924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.474185 (E_RNA) where: Base-Base interactions energy: -887.561 where: short stacking energy: -387.571 Base-Backbone interact. energy: -1.203 local terms energy: -393.709634 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -75.647 flat angles C4'-P-C4' energy: -81.460 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -114.483 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1201.523015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.523015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.783012 (E_RNA) where: Base-Base interactions energy: -818.059 where: short stacking energy: -369.335 Base-Backbone interact. energy: -0.116 local terms energy: -390.607664 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -84.648 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -114.766 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1173.646117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.646117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.525365 (E_RNA) where: Base-Base interactions energy: -813.365 where: short stacking energy: -335.596 Base-Backbone interact. energy: -1.179 local terms energy: -366.980804 where: bonds (distance) C4'-P energy: -73.114 bonds (distance) P-C4' energy: -70.649 flat angles C4'-P-C4' energy: -80.446 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -98.045 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1124.163557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.163557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.674071 (E_RNA) where: Base-Base interactions energy: -760.836 where: short stacking energy: -339.628 Base-Backbone interact. energy: -1.260 local terms energy: -370.578143 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -80.627 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -99.622 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1094.512387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.512387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.773665 (E_RNA) where: Base-Base interactions energy: -753.756 where: short stacking energy: -306.554 Base-Backbone interact. energy: -0.382 local terms energy: -344.636232 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -65.012 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -51.698 tors. eta vs tors. theta energy: -90.224 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -992.741113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.741113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.176110 (E_RNA) where: Base-Base interactions energy: -674.138 where: short stacking energy: -292.084 Base-Backbone interact. energy: -1.828 local terms energy: -318.210455 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -85.059 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -961.491449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.876822 (E_RNA) where: Base-Base interactions energy: -635.884 where: short stacking energy: -270.246 Base-Backbone interact. energy: -0.457 local terms energy: -326.535553 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -86.259 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -950.619562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.619562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.134055 (E_RNA) where: Base-Base interactions energy: -648.572 where: short stacking energy: -270.565 Base-Backbone interact. energy: -0.645 local terms energy: -303.916839 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -846.880142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.880142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.380616 (E_RNA) where: Base-Base interactions energy: -560.332 where: short stacking energy: -235.772 Base-Backbone interact. energy: 1.176 local terms energy: -298.223990 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -63.577 flat angles C4'-P-C4' energy: -66.421 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1293.688716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.688716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.376426 (E_RNA) where: Base-Base interactions energy: -892.435 where: short stacking energy: -395.350 Base-Backbone interact. energy: -0.531 local terms energy: -404.410685 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -83.947 flat angles P-C4'-P energy: -59.205 tors. eta vs tors. theta energy: -113.350 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1256.538256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.538256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.932992 (E_RNA) where: Base-Base interactions energy: -828.962 where: short stacking energy: -396.214 Base-Backbone interact. energy: -0.697 local terms energy: -431.273336 where: bonds (distance) C4'-P energy: -80.364 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -129.981 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1196.320707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.320707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.735155 (E_RNA) where: Base-Base interactions energy: -792.209 where: short stacking energy: -339.603 Base-Backbone interact. energy: -1.786 local terms energy: -408.740334 where: bonds (distance) C4'-P energy: -73.779 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -87.162 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -117.523 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1224.383211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.878140 (E_RNA) where: Base-Base interactions energy: -851.815 where: short stacking energy: -363.874 Base-Backbone interact. energy: -1.440 local terms energy: -380.622626 where: bonds (distance) C4'-P energy: -71.342 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -81.086 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -109.428 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1131.142806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.142806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.415305 (E_RNA) where: Base-Base interactions energy: -773.191 where: short stacking energy: -353.833 Base-Backbone interact. energy: -0.624 local terms energy: -364.600420 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -59.210 tors. eta vs tors. theta energy: -112.802 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1110.916245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.916245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.990285 (E_RNA) where: Base-Base interactions energy: -789.505 where: short stacking energy: -340.598 Base-Backbone interact. energy: -0.951 local terms energy: -323.533859 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -104.770 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1010.367336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.367336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.739405 (E_RNA) where: Base-Base interactions energy: -693.759 where: short stacking energy: -299.974 Base-Backbone interact. energy: -1.732 local terms energy: -317.248564 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -87.016 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -981.270451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.270451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.044166 (E_RNA) where: Base-Base interactions energy: -658.099 where: short stacking energy: -289.170 Base-Backbone interact. energy: 1.492 local terms energy: -328.436964 where: bonds (distance) C4'-P energy: -66.591 bonds (distance) P-C4' energy: -71.279 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -50.194 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -876.802173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.802173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.924495 (E_RNA) where: Base-Base interactions energy: -612.402 where: short stacking energy: -241.149 Base-Backbone interact. energy: 1.356 local terms energy: -271.878223 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -893.419306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.419306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.996200 (E_RNA) where: Base-Base interactions energy: -632.967 where: short stacking energy: -268.717 Base-Backbone interact. energy: -0.577 local terms energy: -264.452681 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -70.151 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1273.727797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.727797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.830621 (E_RNA) where: Base-Base interactions energy: -866.027 where: short stacking energy: -394.906 Base-Backbone interact. energy: -2.004 local terms energy: -408.799402 where: bonds (distance) C4'-P energy: -69.269 bonds (distance) P-C4' energy: -82.097 flat angles C4'-P-C4' energy: -81.414 flat angles P-C4'-P energy: -56.523 tors. eta vs tors. theta energy: -119.496 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1247.790216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.790216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.453765 (E_RNA) where: Base-Base interactions energy: -845.720 where: short stacking energy: -371.382 Base-Backbone interact. energy: 1.531 local terms energy: -410.264960 where: bonds (distance) C4'-P energy: -72.420 bonds (distance) P-C4' energy: -76.728 flat angles C4'-P-C4' energy: -88.538 flat angles P-C4'-P energy: -53.738 tors. eta vs tors. theta energy: -118.840 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1214.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.555736 (E_RNA) where: Base-Base interactions energy: -829.164 where: short stacking energy: -385.682 Base-Backbone interact. energy: -0.314 local terms energy: -389.077800 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -86.192 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -112.377 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1232.012542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.012542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.961574 (E_RNA) where: Base-Base interactions energy: -865.775 where: short stacking energy: -385.862 Base-Backbone interact. energy: -1.299 local terms energy: -374.887388 where: bonds (distance) C4'-P energy: -61.679 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -78.864 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -118.928 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1119.295528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.295528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.362666 (E_RNA) where: Base-Base interactions energy: -772.167 where: short stacking energy: -345.906 Base-Backbone interact. energy: -0.188 local terms energy: -363.007565 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -78.158 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -103.589 Dist. restrs. and SS energy: 16.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1132.782469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.782469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.934024 (E_RNA) where: Base-Base interactions energy: -774.728 where: short stacking energy: -355.320 Base-Backbone interact. energy: -0.609 local terms energy: -367.596742 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -74.011 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -55.522 tors. eta vs tors. theta energy: -116.697 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1056.751265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.751265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.556352 (E_RNA) where: Base-Base interactions energy: -700.416 where: short stacking energy: -295.913 Base-Backbone interact. energy: -0.565 local terms energy: -357.575159 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -75.540 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -92.887 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1004.332133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.332133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.613807 (E_RNA) where: Base-Base interactions energy: -683.467 where: short stacking energy: -301.407 Base-Backbone interact. energy: -1.229 local terms energy: -321.918079 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -91.549 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -883.690524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.690524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.184311 (E_RNA) where: Base-Base interactions energy: -607.387 where: short stacking energy: -236.187 Base-Backbone interact. energy: -0.126 local terms energy: -277.671365 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -894.149088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.149088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.634054 (E_RNA) where: Base-Base interactions energy: -584.865 where: short stacking energy: -247.312 Base-Backbone interact. energy: 2.639 local terms energy: -315.407644 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -80.166 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1303.688018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.688018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.655600 (E_RNA) where: Base-Base interactions energy: -890.530 where: short stacking energy: -395.021 Base-Backbone interact. energy: -1.406 local terms energy: -415.719594 where: bonds (distance) C4'-P energy: -69.756 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -90.588 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -123.445 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1249.558569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.558569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.168465 (E_RNA) where: Base-Base interactions energy: -842.610 where: short stacking energy: -368.175 Base-Backbone interact. energy: 0.213 local terms energy: -413.771052 where: bonds (distance) C4'-P energy: -68.423 bonds (distance) P-C4' energy: -75.540 flat angles C4'-P-C4' energy: -88.128 flat angles P-C4'-P energy: -67.688 tors. eta vs tors. theta energy: -113.991 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1240.071618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.071618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.735821 (E_RNA) where: Base-Base interactions energy: -875.550 where: short stacking energy: -380.420 Base-Backbone interact. energy: -2.507 local terms energy: -372.678688 where: bonds (distance) C4'-P energy: -77.759 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -51.462 tors. eta vs tors. theta energy: -107.274 Dist. restrs. and SS energy: 10.664 (S_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: 126 Temperature: 1.050000 Total energy: -1171.482442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.482442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.923896 (E_RNA) where: Base-Base interactions energy: -824.588 where: short stacking energy: -384.779 Base-Backbone interact. energy: 6.239 local terms energy: -356.574848 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -72.464 flat angles P-C4'-P energy: -61.843 tors. eta vs tors. theta energy: -113.192 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1149.282996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.282996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.860298 (E_RNA) where: Base-Base interactions energy: -794.418 where: short stacking energy: -345.058 Base-Backbone interact. energy: -0.432 local terms energy: -361.010246 where: bonds (distance) C4'-P energy: -68.352 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -47.062 tors. eta vs tors. theta energy: -97.493 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1117.493888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.493888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.464724 (E_RNA) where: Base-Base interactions energy: -749.883 where: short stacking energy: -333.561 Base-Backbone interact. energy: -1.059 local terms energy: -375.522953 where: bonds (distance) C4'-P energy: -67.391 bonds (distance) P-C4' energy: -70.613 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -108.454 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -992.845234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.845234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.957664 (E_RNA) where: Base-Base interactions energy: -666.812 where: short stacking energy: -300.838 Base-Backbone interact. energy: 1.206 local terms energy: -329.351520 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1009.564021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.564021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.385359 (E_RNA) where: Base-Base interactions energy: -673.255 where: short stacking energy: -285.068 Base-Backbone interact. energy: 0.802 local terms energy: -338.932187 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -81.376 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -899.986272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.986272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.402767 (E_RNA) where: Base-Base interactions energy: -607.070 where: short stacking energy: -252.944 Base-Backbone interact. energy: -0.924 local terms energy: -295.408110 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -73.059 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -863.586519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.586519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.819148 (E_RNA) where: Base-Base interactions energy: -599.677 where: short stacking energy: -264.743 Base-Backbone interact. energy: -2.327 local terms energy: -266.815755 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1298.902681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.902681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.937555 (E_RNA) where: Base-Base interactions energy: -882.706 where: short stacking energy: -391.810 Base-Backbone interact. energy: -1.453 local terms energy: -417.778180 where: bonds (distance) C4'-P energy: -74.091 bonds (distance) P-C4' energy: -76.714 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -114.308 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1265.287017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.287017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.491730 (E_RNA) where: Base-Base interactions energy: -896.452 where: short stacking energy: -365.469 Base-Backbone interact. energy: 1.474 local terms energy: -379.513879 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -77.658 flat angles C4'-P-C4' energy: -74.555 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -103.811 Dist. restrs. and SS energy: 9.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1212.887201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.887201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.475831 (E_RNA) where: Base-Base interactions energy: -825.168 where: short stacking energy: -364.922 Base-Backbone interact. energy: 1.227 local terms energy: -395.534649 where: bonds (distance) C4'-P energy: -77.512 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -83.189 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -114.698 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1188.958467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.958467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.857334 (E_RNA) where: Base-Base interactions energy: -813.136 where: short stacking energy: -360.038 Base-Backbone interact. energy: 1.236 local terms energy: -379.957361 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -81.916 flat angles C4'-P-C4' energy: -79.435 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -110.789 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1128.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.622421 (E_RNA) where: Base-Base interactions energy: -768.071 where: short stacking energy: -349.881 Base-Backbone interact. energy: -1.377 local terms energy: -366.173879 where: bonds (distance) C4'-P energy: -71.094 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -80.729 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -108.595 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1120.125876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.125876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.069872 (E_RNA) where: Base-Base interactions energy: -762.354 where: short stacking energy: -344.171 Base-Backbone interact. energy: -0.378 local terms energy: -367.337014 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -79.376 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -109.826 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -963.502013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.502013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.987609 (E_RNA) where: Base-Base interactions energy: -648.476 where: short stacking energy: -279.397 Base-Backbone interact. energy: 0.065 local terms energy: -316.576933 where: bonds (distance) C4'-P energy: -66.988 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -89.855 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -993.373683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.373683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.076693 (E_RNA) where: Base-Base interactions energy: -694.799 where: short stacking energy: -278.156 Base-Backbone interact. energy: -0.707 local terms energy: -300.571220 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -69.760 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -85.726 Dist. restrs. and SS energy: 2.703 (S_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: 127 Temperature: 1.300000 Total energy: -961.332718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.332718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.858770 (E_RNA) where: Base-Base interactions energy: -644.397 where: short stacking energy: -286.800 Base-Backbone interact. energy: 0.302 local terms energy: -320.764441 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -80.644 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -79.229 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -847.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.528771 (E_RNA) where: Base-Base interactions energy: -577.839 where: short stacking energy: -235.761 Base-Backbone interact. energy: 0.003 local terms energy: -275.692388 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1314.487587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.487587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.054735 (E_RNA) where: Base-Base interactions energy: -901.813 where: short stacking energy: -397.504 Base-Backbone interact. energy: -0.810 local terms energy: -415.431723 where: bonds (distance) C4'-P energy: -84.819 bonds (distance) P-C4' energy: -70.157 flat angles C4'-P-C4' energy: -82.106 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -118.747 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1284.713865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.713865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.609113 (E_RNA) where: Base-Base interactions energy: -887.678 where: short stacking energy: -386.033 Base-Backbone interact. energy: -0.890 local terms energy: -403.040904 where: bonds (distance) C4'-P energy: -71.881 bonds (distance) P-C4' energy: -81.798 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -114.982 Dist. restrs. and SS energy: 6.895 (S_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: 128 Temperature: 1.000000 Total energy: -1243.601851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.601851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.453983 (E_RNA) where: Base-Base interactions energy: -834.318 where: short stacking energy: -371.376 Base-Backbone interact. energy: -1.044 local terms energy: -418.091288 where: bonds (distance) C4'-P energy: -75.367 bonds (distance) P-C4' energy: -79.360 flat angles C4'-P-C4' energy: -83.517 flat angles P-C4'-P energy: -60.847 tors. eta vs tors. theta energy: -119.000 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1176.087788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.087788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.215760 (E_RNA) where: Base-Base interactions energy: -791.180 where: short stacking energy: -365.229 Base-Backbone interact. energy: -1.194 local terms energy: -386.841554 where: bonds (distance) C4'-P energy: -75.385 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -115.914 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1116.938300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.938300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.672983 (E_RNA) where: Base-Base interactions energy: -764.106 where: short stacking energy: -318.371 Base-Backbone interact. energy: -0.856 local terms energy: -357.711540 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -81.304 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -98.161 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1130.166193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.166193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.886414 (E_RNA) where: Base-Base interactions energy: -766.707 where: short stacking energy: -336.784 Base-Backbone interact. energy: 0.050 local terms energy: -375.228676 where: bonds (distance) C4'-P energy: -73.639 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -80.207 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -107.967 Dist. restrs. and SS energy: 11.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -955.408119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.408119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.279714 (E_RNA) where: Base-Base interactions energy: -658.426 where: short stacking energy: -266.346 Base-Backbone interact. energy: 0.746 local terms energy: -298.600137 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -80.158 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -977.673223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.673223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.267942 (E_RNA) where: Base-Base interactions energy: -667.263 where: short stacking energy: -283.070 Base-Backbone interact. energy: -0.606 local terms energy: -312.398781 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -63.814 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -76.782 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -940.742158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.742158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.331042 (E_RNA) where: Base-Base interactions energy: -636.822 where: short stacking energy: -262.314 Base-Backbone interact. energy: -1.612 local terms energy: -308.896168 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -76.328 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -900.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.610313 (E_RNA) where: Base-Base interactions energy: -614.870 where: short stacking energy: -258.495 Base-Backbone interact. energy: 1.205 local terms energy: -291.945154 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1283.740560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.740560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.599356 (E_RNA) where: Base-Base interactions energy: -894.158 where: short stacking energy: -381.452 Base-Backbone interact. energy: -0.385 local terms energy: -394.055710 where: bonds (distance) C4'-P energy: -69.383 bonds (distance) P-C4' energy: -72.415 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -112.977 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1258.912692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.912692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.484636 (E_RNA) where: Base-Base interactions energy: -858.592 where: short stacking energy: -379.985 Base-Backbone interact. energy: -1.550 local terms energy: -408.342009 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -87.474 flat angles P-C4'-P energy: -64.392 tors. eta vs tors. theta energy: -108.434 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1243.102790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.102790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.642215 (E_RNA) where: Base-Base interactions energy: -854.619 where: short stacking energy: -376.907 Base-Backbone interact. energy: 1.170 local terms energy: -399.192829 where: bonds (distance) C4'-P energy: -75.062 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -123.579 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1169.351075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.351075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.190835 (E_RNA) where: Base-Base interactions energy: -811.507 where: short stacking energy: -371.625 Base-Backbone interact. energy: -0.642 local terms energy: -361.042659 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -84.891 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -115.221 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1106.542034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.542034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.182416 (E_RNA) where: Base-Base interactions energy: -760.607 where: short stacking energy: -327.026 Base-Backbone interact. energy: -0.449 local terms energy: -353.126615 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -81.707 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -101.832 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1081.909020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.909020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.219589 (E_RNA) where: Base-Base interactions energy: -732.380 where: short stacking energy: -326.065 Base-Backbone interact. energy: -0.877 local terms energy: -357.962572 where: bonds (distance) C4'-P energy: -69.258 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -76.219 flat angles P-C4'-P energy: -55.965 tors. eta vs tors. theta energy: -94.708 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -984.494346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.494346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.179055 (E_RNA) where: Base-Base interactions energy: -678.438 where: short stacking energy: -283.671 Base-Backbone interact. energy: -0.742 local terms energy: -307.999206 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -77.838 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -963.100711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.100711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.354584 (E_RNA) where: Base-Base interactions energy: -659.980 where: short stacking energy: -278.486 Base-Backbone interact. energy: 1.059 local terms energy: -305.433296 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -60.447 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -920.474010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.474010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.419505 (E_RNA) where: Base-Base interactions energy: -622.962 where: short stacking energy: -256.221 Base-Backbone interact. energy: -1.511 local terms energy: -300.946503 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -75.543 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -880.516568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.516568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.157316 (E_RNA) where: Base-Base interactions energy: -577.808 where: short stacking energy: -234.494 Base-Backbone interact. energy: -2.130 local terms energy: -306.219018 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -63.860 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1315.404323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.404323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.418302 (E_RNA) where: Base-Base interactions energy: -929.772 where: short stacking energy: -408.638 Base-Backbone interact. energy: 0.668 local terms energy: -395.314738 where: bonds (distance) C4'-P energy: -71.359 bonds (distance) P-C4' energy: -76.995 flat angles C4'-P-C4' energy: -75.613 flat angles P-C4'-P energy: -58.372 tors. eta vs tors. theta energy: -112.976 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1287.702226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.702226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.793297 (E_RNA) where: Base-Base interactions energy: -874.265 where: short stacking energy: -383.871 Base-Backbone interact. energy: -1.507 local terms energy: -416.021362 where: bonds (distance) C4'-P energy: -82.071 bonds (distance) P-C4' energy: -73.546 flat angles C4'-P-C4' energy: -79.422 flat angles P-C4'-P energy: -64.525 tors. eta vs tors. theta energy: -116.457 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1200.132481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.132481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.090607 (E_RNA) where: Base-Base interactions energy: -835.379 where: short stacking energy: -366.209 Base-Backbone interact. energy: -1.715 local terms energy: -372.995716 where: bonds (distance) C4'-P energy: -71.961 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -79.276 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -111.779 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1197.096736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.096736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.209865 (E_RNA) where: Base-Base interactions energy: -815.980 where: short stacking energy: -353.136 Base-Backbone interact. energy: -0.614 local terms energy: -383.616125 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -75.633 flat angles C4'-P-C4' energy: -82.568 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -107.280 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1117.989054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.989054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.455316 (E_RNA) where: Base-Base interactions energy: -749.711 where: short stacking energy: -342.990 Base-Backbone interact. energy: -0.654 local terms energy: -374.091114 where: bonds (distance) C4'-P energy: -73.861 bonds (distance) P-C4' energy: -65.603 flat angles C4'-P-C4' energy: -70.224 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -113.565 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1100.476046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.476046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.741952 (E_RNA) where: Base-Base interactions energy: -756.769 where: short stacking energy: -314.391 Base-Backbone interact. energy: 0.071 local terms energy: -352.043878 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -70.440 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -99.203 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -994.671627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.671627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.767576 (E_RNA) where: Base-Base interactions energy: -673.296 where: short stacking energy: -299.419 Base-Backbone interact. energy: -0.719 local terms energy: -323.752335 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -72.520 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -80.563 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -979.802291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.802291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.163873 (E_RNA) where: Base-Base interactions energy: -656.495 where: short stacking energy: -281.493 Base-Backbone interact. energy: -2.431 local terms energy: -322.237088 where: bonds (distance) C4'-P energy: -70.059 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -83.145 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -944.500142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.500142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.498918 (E_RNA) where: Base-Base interactions energy: -618.756 where: short stacking energy: -284.340 Base-Backbone interact. energy: 2.937 local terms energy: -331.679825 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -80.151 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -886.168761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.168761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.735531 (E_RNA) where: Base-Base interactions energy: -615.836 where: short stacking energy: -267.959 Base-Backbone interact. energy: -2.471 local terms energy: -272.428581 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -85.118 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1322.614093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.614093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.820728 (E_RNA) where: Base-Base interactions energy: -914.788 where: short stacking energy: -389.076 Base-Backbone interact. energy: -2.046 local terms energy: -415.985997 where: bonds (distance) C4'-P energy: -76.870 bonds (distance) P-C4' energy: -73.459 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -61.910 tors. eta vs tors. theta energy: -112.378 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1269.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.624222 (E_RNA) where: Base-Base interactions energy: -861.981 where: short stacking energy: -381.225 Base-Backbone interact. energy: -0.151 local terms energy: -412.491561 where: bonds (distance) C4'-P energy: -79.278 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -81.331 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -116.985 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1197.153806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.153806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.076481 (E_RNA) where: Base-Base interactions energy: -819.734 where: short stacking energy: -366.209 Base-Backbone interact. energy: -2.200 local terms energy: -384.141792 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -114.665 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1158.416947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.416947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.503092 (E_RNA) where: Base-Base interactions energy: -773.868 where: short stacking energy: -343.424 Base-Backbone interact. energy: 1.893 local terms energy: -389.528089 where: bonds (distance) C4'-P energy: -75.899 bonds (distance) P-C4' energy: -73.749 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -105.585 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1100.510000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.510000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.023425 (E_RNA) where: Base-Base interactions energy: -757.814 where: short stacking energy: -337.181 Base-Backbone interact. energy: 0.798 local terms energy: -353.007280 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -66.279 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -103.941 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1076.525069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.525069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.666182 (E_RNA) where: Base-Base interactions energy: -760.052 where: short stacking energy: -308.610 Base-Backbone interact. energy: -0.027 local terms energy: -323.586453 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -71.495 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -84.684 Dist. restrs. and SS energy: 7.141 (S_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: 131 Temperature: 1.200000 Total energy: -995.797303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.797303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.026263 (E_RNA) where: Base-Base interactions energy: -669.610 where: short stacking energy: -290.728 Base-Backbone interact. energy: -0.126 local terms energy: -327.290532 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -76.537 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -81.270 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -977.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.416185 (E_RNA) where: Base-Base interactions energy: -654.211 where: short stacking energy: -287.582 Base-Backbone interact. energy: -0.539 local terms energy: -324.666469 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -65.404 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -85.258 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -924.300115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.300115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.612020 (E_RNA) where: Base-Base interactions energy: -622.791 where: short stacking energy: -262.210 Base-Backbone interact. energy: -0.908 local terms energy: -302.913488 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -74.128 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -886.355317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.355317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.278516 (E_RNA) where: Base-Base interactions energy: -576.856 where: short stacking energy: -246.028 Base-Backbone interact. energy: -1.394 local terms energy: -318.028622 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -77.857 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -84.032 Dist. restrs. and SS energy: 9.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1308.864310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.864310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.727998 (E_RNA) where: Base-Base interactions energy: -902.859 where: short stacking energy: -391.869 Base-Backbone interact. energy: -0.745 local terms energy: -415.124532 where: bonds (distance) C4'-P energy: -73.495 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -86.801 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -125.675 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1257.447510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.447510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.518199 (E_RNA) where: Base-Base interactions energy: -877.747 where: short stacking energy: -380.076 Base-Backbone interact. energy: -1.312 local terms energy: -382.458932 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -75.785 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -113.924 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1207.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.170141 (E_RNA) where: Base-Base interactions energy: -815.756 where: short stacking energy: -351.421 Base-Backbone interact. energy: -0.860 local terms energy: -399.553993 where: bonds (distance) C4'-P energy: -77.527 bonds (distance) P-C4' energy: -81.532 flat angles C4'-P-C4' energy: -82.008 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -106.207 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1172.475522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.475522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.866752 (E_RNA) where: Base-Base interactions energy: -794.438 where: short stacking energy: -357.560 Base-Backbone interact. energy: -0.698 local terms energy: -380.730634 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -109.366 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1122.257832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.257832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.036479 (E_RNA) where: Base-Base interactions energy: -747.850 where: short stacking energy: -317.864 Base-Backbone interact. energy: -1.367 local terms energy: -378.819509 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -74.189 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -57.423 tors. eta vs tors. theta energy: -106.337 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1095.530709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.530709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.212665 (E_RNA) where: Base-Base interactions energy: -754.309 where: short stacking energy: -320.515 Base-Backbone interact. energy: 4.284 local terms energy: -350.187455 where: bonds (distance) C4'-P energy: -67.276 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -52.800 tors. eta vs tors. theta energy: -89.670 Dist. restrs. and SS energy: 4.682 (S_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: 132 Temperature: 1.200000 Total energy: -993.450831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.450831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.713678 (E_RNA) where: Base-Base interactions energy: -687.078 where: short stacking energy: -295.540 Base-Backbone interact. energy: 0.873 local terms energy: -308.508443 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -86.925 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -977.003764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.003764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.719855 (E_RNA) where: Base-Base interactions energy: -666.074 where: short stacking energy: -274.004 Base-Backbone interact. energy: -1.007 local terms energy: -317.638394 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -72.345 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -82.514 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -912.899313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.899313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.789387 (E_RNA) where: Base-Base interactions energy: -601.648 where: short stacking energy: -243.442 Base-Backbone interact. energy: -1.491 local terms energy: -312.650402 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -55.789 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -878.860756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.860756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.208289 (E_RNA) where: Base-Base interactions energy: -591.932 where: short stacking energy: -249.989 Base-Backbone interact. energy: -1.200 local terms energy: -294.076447 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1295.521027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.521027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.532601 (E_RNA) where: Base-Base interactions energy: -895.385 where: short stacking energy: -377.536 Base-Backbone interact. energy: -2.101 local terms energy: -410.046593 where: bonds (distance) C4'-P energy: -76.465 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -82.353 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -122.388 Dist. restrs. and SS energy: 12.012 (S_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: 133 Temperature: 0.950000 Total energy: -1246.926143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.926143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.766505 (E_RNA) where: Base-Base interactions energy: -863.028 where: short stacking energy: -376.004 Base-Backbone interact. energy: 0.500 local terms energy: -387.237779 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -75.848 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -56.904 tors. eta vs tors. theta energy: -105.098 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1183.393055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.393055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.864945 (E_RNA) where: Base-Base interactions energy: -824.371 where: short stacking energy: -335.925 Base-Backbone interact. energy: 0.269 local terms energy: -366.762418 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -72.522 flat angles C4'-P-C4' energy: -81.250 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -104.075 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1172.111196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.111196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.605620 (E_RNA) where: Base-Base interactions energy: -808.103 where: short stacking energy: -356.092 Base-Backbone interact. energy: -2.169 local terms energy: -369.333357 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -77.679 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -111.843 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1134.474100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.474100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.058387 (E_RNA) where: Base-Base interactions energy: -781.003 where: short stacking energy: -333.317 Base-Backbone interact. energy: -1.137 local terms energy: -354.918565 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -78.433 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -102.322 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1154.066760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.066760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.021191 (E_RNA) where: Base-Base interactions energy: -788.910 where: short stacking energy: -359.733 Base-Backbone interact. energy: 2.347 local terms energy: -375.458268 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -76.887 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -114.037 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1007.265182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.265182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.046245 (E_RNA) where: Base-Base interactions energy: -692.081 where: short stacking energy: -292.049 Base-Backbone interact. energy: 3.887 local terms energy: -321.851690 where: bonds (distance) C4'-P energy: -69.846 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -65.418 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -86.276 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -959.563541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.563541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.796386 (E_RNA) where: Base-Base interactions energy: -663.113 where: short stacking energy: -269.836 Base-Backbone interact. energy: 2.722 local terms energy: -309.405094 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -86.819 Dist. restrs. and SS energy: 10.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -930.393973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.393973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.886018 (E_RNA) where: Base-Base interactions energy: -626.600 where: short stacking energy: -266.441 Base-Backbone interact. energy: 0.135 local terms energy: -305.421055 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -73.258 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -86.286 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -847.730521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.730521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.773359 (E_RNA) where: Base-Base interactions energy: -600.269 where: short stacking energy: -236.082 Base-Backbone interact. energy: -1.918 local terms energy: -250.586765 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1305.999011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.999011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.670100 (E_RNA) where: Base-Base interactions energy: -905.016 where: short stacking energy: -390.773 Base-Backbone interact. energy: -0.350 local terms energy: -411.304056 where: bonds (distance) C4'-P energy: -63.752 bonds (distance) P-C4' energy: -81.926 flat angles C4'-P-C4' energy: -88.980 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -122.356 Dist. restrs. and SS energy: 10.671 (S_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: 134 Temperature: 0.950000 Total energy: -1258.673917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.673917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.135786 (E_RNA) where: Base-Base interactions energy: -869.839 where: short stacking energy: -379.118 Base-Backbone interact. energy: -0.205 local terms energy: -392.092107 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -113.540 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1186.665293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.665293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.805905 (E_RNA) where: Base-Base interactions energy: -817.828 where: short stacking energy: -346.328 Base-Backbone interact. energy: -1.342 local terms energy: -374.635603 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -109.945 Dist. restrs. and SS energy: 7.141 (S_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: 134 Temperature: 1.050000 Total energy: -1171.871580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.871580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.871413 (E_RNA) where: Base-Base interactions energy: -806.820 where: short stacking energy: -345.283 Base-Backbone interact. energy: 1.466 local terms energy: -372.517845 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -67.507 flat angles C4'-P-C4' energy: -81.660 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -108.209 Dist. restrs. and SS energy: 6.000 (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: 134 Temperature: 1.100000 Total energy: -1127.258874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.258874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.827885 (E_RNA) where: Base-Base interactions energy: -768.417 where: short stacking energy: -322.271 Base-Backbone interact. energy: -0.409 local terms energy: -362.002469 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -50.378 tors. eta vs tors. theta energy: -95.170 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1081.655131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.655131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.443307 (E_RNA) where: Base-Base interactions energy: -738.865 where: short stacking energy: -311.593 Base-Backbone interact. energy: 0.084 local terms energy: -346.662257 where: bonds (distance) C4'-P energy: -67.516 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -69.991 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -99.729 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1013.472244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.472244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.344591 (E_RNA) where: Base-Base interactions energy: -664.381 where: short stacking energy: -291.061 Base-Backbone interact. energy: -1.559 local terms energy: -349.405100 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -79.009 flat angles C4'-P-C4' energy: -72.206 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -91.515 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -976.170771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.170771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.684659 (E_RNA) where: Base-Base interactions energy: -661.365 where: short stacking energy: -287.697 Base-Backbone interact. energy: -1.644 local terms energy: -320.675677 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -79.559 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -86.086 Dist. restrs. and SS energy: 7.514 (S_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: 134 Temperature: 1.300000 Total energy: -899.348761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.348761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.230519 (E_RNA) where: Base-Base interactions energy: -602.236 where: short stacking energy: -263.441 Base-Backbone interact. energy: -2.599 local terms energy: -300.395488 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -73.693 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -861.557474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.557474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.171780 (E_RNA) where: Base-Base interactions energy: -592.713 where: short stacking energy: -238.194 Base-Backbone interact. energy: -2.345 local terms energy: -268.113591 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -58.265 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1298.077151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.077151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.518799 (E_RNA) where: Base-Base interactions energy: -907.018 where: short stacking energy: -381.587 Base-Backbone interact. energy: -0.807 local terms energy: -402.694110 where: bonds (distance) C4'-P energy: -73.986 bonds (distance) P-C4' energy: -81.861 flat angles C4'-P-C4' energy: -81.236 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -114.491 Dist. restrs. and SS energy: 12.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1276.502405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.502405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.316335 (E_RNA) where: Base-Base interactions energy: -882.208 where: short stacking energy: -377.787 Base-Backbone interact. energy: -1.907 local terms energy: -395.201726 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -80.853 flat angles C4'-P-C4' energy: -80.489 flat angles P-C4'-P energy: -59.858 tors. eta vs tors. theta energy: -116.567 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1213.092723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.092723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.843265 (E_RNA) where: Base-Base interactions energy: -825.620 where: short stacking energy: -365.857 Base-Backbone interact. energy: -1.444 local terms energy: -394.779001 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -110.035 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1169.077132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.077132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.360652 (E_RNA) where: Base-Base interactions energy: -802.232 where: short stacking energy: -345.528 Base-Backbone interact. energy: -1.497 local terms energy: -372.632494 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -56.951 tors. eta vs tors. theta energy: -110.929 Dist. restrs. and SS energy: 7.284 (S_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: 135 Temperature: 1.100000 Total energy: -1117.467544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.467544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.497722 (E_RNA) where: Base-Base interactions energy: -762.997 where: short stacking energy: -327.718 Base-Backbone interact. energy: 0.010 local terms energy: -358.510586 where: bonds (distance) C4'-P energy: -67.196 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -72.282 flat angles P-C4'-P energy: -53.971 tors. eta vs tors. theta energy: -99.649 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1088.460489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.460489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.290537 (E_RNA) where: Base-Base interactions energy: -762.931 where: short stacking energy: -331.359 Base-Backbone interact. energy: -0.956 local terms energy: -332.404261 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -48.556 tors. eta vs tors. theta energy: -101.790 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1005.004866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.004866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.261851 (E_RNA) where: Base-Base interactions energy: -671.521 where: short stacking energy: -289.992 Base-Backbone interact. energy: -2.294 local terms energy: -332.447585 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -90.786 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -973.225297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.225297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.842264 (E_RNA) where: Base-Base interactions energy: -653.201 where: short stacking energy: -274.631 Base-Backbone interact. energy: -0.523 local terms energy: -321.118223 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -71.302 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -872.802257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.802257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.659971 (E_RNA) where: Base-Base interactions energy: -593.274 where: short stacking energy: -252.660 Base-Backbone interact. energy: 0.600 local terms energy: -282.985787 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -883.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.785534 (E_RNA) where: Base-Base interactions energy: -599.145 where: short stacking energy: -241.971 Base-Backbone interact. energy: -2.807 local terms energy: -285.833770 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -75.661 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -60.974 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1315.385371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.385371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.620900 (E_RNA) where: Base-Base interactions energy: -892.488 where: short stacking energy: -396.903 Base-Backbone interact. energy: -1.897 local terms energy: -429.235487 where: bonds (distance) C4'-P energy: -80.116 bonds (distance) P-C4' energy: -79.550 flat angles C4'-P-C4' energy: -91.024 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -126.297 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1263.948058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.948058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.418846 (E_RNA) where: Base-Base interactions energy: -873.850 where: short stacking energy: -371.521 Base-Backbone interact. energy: -1.852 local terms energy: -392.717585 where: bonds (distance) C4'-P energy: -75.720 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -82.939 flat angles P-C4'-P energy: -55.602 tors. eta vs tors. theta energy: -111.357 Dist. restrs. and SS energy: 4.471 (S_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: 136 Temperature: 1.000000 Total energy: -1221.354282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.354282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.436493 (E_RNA) where: Base-Base interactions energy: -841.776 where: short stacking energy: -359.793 Base-Backbone interact. energy: 2.879 local terms energy: -390.539239 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -72.417 flat angles P-C4'-P energy: -56.427 tors. eta vs tors. theta energy: -114.072 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1184.722875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.722875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.002468 (E_RNA) where: Base-Base interactions energy: -792.071 where: short stacking energy: -344.726 Base-Backbone interact. energy: -0.799 local terms energy: -399.132721 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -77.275 flat angles C4'-P-C4' energy: -88.130 flat angles P-C4'-P energy: -57.333 tors. eta vs tors. theta energy: -116.109 Dist. restrs. and SS energy: 7.280 (S_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: 136 Temperature: 1.100000 Total energy: -1135.886380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.886380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.330713 (E_RNA) where: Base-Base interactions energy: -764.754 where: short stacking energy: -338.586 Base-Backbone interact. energy: -1.523 local terms energy: -376.052761 where: bonds (distance) C4'-P energy: -65.400 bonds (distance) P-C4' energy: -76.502 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -106.359 Dist. restrs. and SS energy: 6.444 (S_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: 136 Temperature: 1.150000 Total energy: -1091.054682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.054682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.564320 (E_RNA) where: Base-Base interactions energy: -748.487 where: short stacking energy: -315.862 Base-Backbone interact. energy: -1.421 local terms energy: -351.656537 where: bonds (distance) C4'-P energy: -62.262 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -93.304 Dist. restrs. and SS energy: 10.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1009.380721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.380721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.257471 (E_RNA) where: Base-Base interactions energy: -680.394 where: short stacking energy: -282.001 Base-Backbone interact. energy: -0.829 local terms energy: -330.033614 where: bonds (distance) C4'-P energy: -70.513 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -86.796 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -978.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.797321 (E_RNA) where: Base-Base interactions energy: -669.260 where: short stacking energy: -283.847 Base-Backbone interact. energy: 5.906 local terms energy: -315.443140 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -81.716 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -927.699026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.699026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.349760 (E_RNA) where: Base-Base interactions energy: -623.729 where: short stacking energy: -254.389 Base-Backbone interact. energy: -0.406 local terms energy: -316.214933 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -71.789 Dist. restrs. and SS energy: 12.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -871.818009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.818009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.905065 (E_RNA) where: Base-Base interactions energy: -626.000 where: short stacking energy: -244.786 Base-Backbone interact. energy: 0.398 local terms energy: -247.302604 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1308.411959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.411959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.849324 (E_RNA) where: Base-Base interactions energy: -895.756 where: short stacking energy: -383.328 Base-Backbone interact. energy: 1.799 local terms energy: -422.892299 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -80.781 flat angles C4'-P-C4' energy: -88.554 flat angles P-C4'-P energy: -60.463 tors. eta vs tors. theta energy: -123.751 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1253.274115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.274115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.741317 (E_RNA) where: Base-Base interactions energy: -862.921 where: short stacking energy: -370.522 Base-Backbone interact. energy: -1.778 local terms energy: -392.042784 where: bonds (distance) C4'-P energy: -74.594 bonds (distance) P-C4' energy: -76.308 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -110.398 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1233.192537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.192537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.714065 (E_RNA) where: Base-Base interactions energy: -835.979 where: short stacking energy: -350.029 Base-Backbone interact. energy: 0.615 local terms energy: -406.350543 where: bonds (distance) C4'-P energy: -77.035 bonds (distance) P-C4' energy: -78.608 flat angles C4'-P-C4' energy: -80.994 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -114.122 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1160.232440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.232440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.892802 (E_RNA) where: Base-Base interactions energy: -795.589 where: short stacking energy: -342.199 Base-Backbone interact. energy: 1.094 local terms energy: -374.398190 where: bonds (distance) C4'-P energy: -71.778 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -88.436 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -99.863 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1137.355071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.355071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.007041 (E_RNA) where: Base-Base interactions energy: -778.641 where: short stacking energy: -328.741 Base-Backbone interact. energy: -2.152 local terms energy: -359.213895 where: bonds (distance) C4'-P energy: -64.695 bonds (distance) P-C4' energy: -72.511 flat angles C4'-P-C4' energy: -69.572 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -101.579 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1055.424228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.424228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.297622 (E_RNA) where: Base-Base interactions energy: -720.559 where: short stacking energy: -301.203 Base-Backbone interact. energy: -0.419 local terms energy: -342.320008 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -68.836 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -91.489 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1015.879093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.879093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.231003 (E_RNA) where: Base-Base interactions energy: -666.601 where: short stacking energy: -296.313 Base-Backbone interact. energy: -0.725 local terms energy: -349.904749 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -74.927 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -86.368 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -936.339295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.339295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.095708 (E_RNA) where: Base-Base interactions energy: -616.564 where: short stacking energy: -261.097 Base-Backbone interact. energy: -0.574 local terms energy: -320.957875 where: bonds (distance) C4'-P energy: -64.251 bonds (distance) P-C4' energy: -80.335 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -894.132143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.132143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.629054 (E_RNA) where: Base-Base interactions energy: -596.126 where: short stacking energy: -249.005 Base-Backbone interact. energy: 0.322 local terms energy: -300.825063 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -74.526 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -883.944843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.944843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.135926 (E_RNA) where: Base-Base interactions energy: -603.846 where: short stacking energy: -255.257 Base-Backbone interact. energy: 2.535 local terms energy: -284.824076 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1316.621958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.826950 (E_RNA) where: Base-Base interactions energy: -927.684 where: short stacking energy: -398.086 Base-Backbone interact. energy: 0.642 local terms energy: -397.784610 where: bonds (distance) C4'-P energy: -68.105 bonds (distance) P-C4' energy: -72.127 flat angles C4'-P-C4' energy: -85.889 flat angles P-C4'-P energy: -61.133 tors. eta vs tors. theta energy: -110.529 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1246.512328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.512328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.808909 (E_RNA) where: Base-Base interactions energy: -854.476 where: short stacking energy: -368.246 Base-Backbone interact. energy: -1.606 local terms energy: -394.726895 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -81.427 flat angles C4'-P-C4' energy: -84.118 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -115.788 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1208.851345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.851345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.650235 (E_RNA) where: Base-Base interactions energy: -828.615 where: short stacking energy: -361.144 Base-Backbone interact. energy: -1.538 local terms energy: -386.497556 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -88.126 flat angles P-C4'-P energy: -59.392 tors. eta vs tors. theta energy: -112.653 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1179.517170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.517170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.688967 (E_RNA) where: Base-Base interactions energy: -799.015 where: short stacking energy: -339.028 Base-Backbone interact. energy: -1.069 local terms energy: -388.605355 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -78.198 flat angles C4'-P-C4' energy: -79.826 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -108.221 Dist. restrs. and SS energy: 9.172 (S_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: 138 Temperature: 1.100000 Total energy: -1148.239514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.239514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.036384 (E_RNA) where: Base-Base interactions energy: -774.473 where: short stacking energy: -331.437 Base-Backbone interact. energy: -0.484 local terms energy: -379.079423 where: bonds (distance) C4'-P energy: -77.030 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -101.669 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1060.266803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.266803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.807225 (E_RNA) where: Base-Base interactions energy: -746.502 where: short stacking energy: -306.033 Base-Backbone interact. energy: -1.133 local terms energy: -324.172104 where: bonds (distance) C4'-P energy: -71.258 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -89.451 Dist. restrs. and SS energy: 11.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -948.768683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.768683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.211744 (E_RNA) where: Base-Base interactions energy: -639.637 where: short stacking energy: -279.285 Base-Backbone interact. energy: -0.699 local terms energy: -312.875803 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -76.431 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -990.939566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.939566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.696488 (E_RNA) where: Base-Base interactions energy: -667.940 where: short stacking energy: -275.904 Base-Backbone interact. energy: 1.295 local terms energy: -327.051241 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -76.298 flat angles C4'-P-C4' energy: -69.912 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: 2.757 (S_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: 138 Temperature: 1.300000 Total energy: -934.253004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.253004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.372157 (E_RNA) where: Base-Base interactions energy: -644.869 where: short stacking energy: -268.412 Base-Backbone interact. energy: 2.750 local terms energy: -296.253415 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -873.432684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.432684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.580270 (E_RNA) where: Base-Base interactions energy: -583.232 where: short stacking energy: -258.179 Base-Backbone interact. energy: -0.594 local terms energy: -294.754494 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1315.311990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.311990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.162241 (E_RNA) where: Base-Base interactions energy: -896.586 where: short stacking energy: -398.954 Base-Backbone interact. energy: -0.324 local terms energy: -427.251739 where: bonds (distance) C4'-P energy: -72.666 bonds (distance) P-C4' energy: -79.570 flat angles C4'-P-C4' energy: -86.400 flat angles P-C4'-P energy: -61.651 tors. eta vs tors. theta energy: -126.965 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1242.916034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.916034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.376389 (E_RNA) where: Base-Base interactions energy: -853.506 where: short stacking energy: -358.996 Base-Backbone interact. energy: 1.243 local terms energy: -394.113117 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -76.799 flat angles C4'-P-C4' energy: -83.234 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -111.583 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1234.731741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.731741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.384484 (E_RNA) where: Base-Base interactions energy: -839.927 where: short stacking energy: -380.655 Base-Backbone interact. energy: -1.098 local terms energy: -402.358654 where: bonds (distance) C4'-P energy: -73.092 bonds (distance) P-C4' energy: -71.628 flat angles C4'-P-C4' energy: -84.488 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -123.773 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1166.552264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.552264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.744792 (E_RNA) where: Base-Base interactions energy: -790.000 where: short stacking energy: -349.332 Base-Backbone interact. energy: -1.136 local terms energy: -385.608773 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -81.711 flat angles P-C4'-P energy: -52.981 tors. eta vs tors. theta energy: -115.655 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1130.513382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.513382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.976648 (E_RNA) where: Base-Base interactions energy: -781.716 where: short stacking energy: -332.530 Base-Backbone interact. energy: -1.585 local terms energy: -350.675828 where: bonds (distance) C4'-P energy: -71.286 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -102.951 Dist. restrs. and SS energy: 3.463 (S_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: 139 Temperature: 1.150000 Total energy: -1088.164516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.164516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.351446 (E_RNA) where: Base-Base interactions energy: -744.151 where: short stacking energy: -324.989 Base-Backbone interact. energy: -1.760 local terms energy: -353.440755 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -97.583 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -952.320493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.320493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.227051 (E_RNA) where: Base-Base interactions energy: -621.365 where: short stacking energy: -265.741 Base-Backbone interact. energy: -0.734 local terms energy: -333.127349 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -69.130 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -953.057604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.057604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.499819 (E_RNA) where: Base-Base interactions energy: -665.114 where: short stacking energy: -280.617 Base-Backbone interact. energy: 0.176 local terms energy: -290.562302 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -71.344 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -951.397465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.397465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.625450 (E_RNA) where: Base-Base interactions energy: -662.627 where: short stacking energy: -279.281 Base-Backbone interact. energy: 2.126 local terms energy: -297.124837 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -49.912 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -875.568099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.568099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.375468 (E_RNA) where: Base-Base interactions energy: -581.586 where: short stacking energy: -247.234 Base-Backbone interact. energy: 0.603 local terms energy: -298.392073 where: bonds (distance) C4'-P energy: -63.457 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -73.655 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -68.562 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1320.447180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.447180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.989456 (E_RNA) where: Base-Base interactions energy: -903.460 where: short stacking energy: -386.707 Base-Backbone interact. energy: 1.439 local terms energy: -426.967961 where: bonds (distance) C4'-P energy: -73.629 bonds (distance) P-C4' energy: -84.008 flat angles C4'-P-C4' energy: -85.941 flat angles P-C4'-P energy: -67.587 tors. eta vs tors. theta energy: -115.803 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1239.587053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.587053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.856850 (E_RNA) where: Base-Base interactions energy: -843.343 where: short stacking energy: -367.918 Base-Backbone interact. energy: -0.628 local terms energy: -399.885069 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -84.563 flat angles C4'-P-C4' energy: -77.727 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -108.348 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1203.615874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.615874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.747566 (E_RNA) where: Base-Base interactions energy: -825.138 where: short stacking energy: -367.187 Base-Backbone interact. energy: 0.873 local terms energy: -386.483266 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -76.466 flat angles C4'-P-C4' energy: -81.311 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -113.942 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1156.153136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.153136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.108220 (E_RNA) where: Base-Base interactions energy: -793.315 where: short stacking energy: -342.226 Base-Backbone interact. energy: -1.733 local terms energy: -368.060119 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -67.434 flat angles C4'-P-C4' energy: -81.750 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -104.129 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1121.731855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.731855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.606337 (E_RNA) where: Base-Base interactions energy: -776.580 where: short stacking energy: -329.093 Base-Backbone interact. energy: -1.770 local terms energy: -354.256803 where: bonds (distance) C4'-P energy: -71.834 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -100.874 Dist. restrs. and SS energy: 10.874 (S_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: 140 Temperature: 1.150000 Total energy: -1130.102152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.102152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.459855 (E_RNA) where: Base-Base interactions energy: -770.280 where: short stacking energy: -348.825 Base-Backbone interact. energy: -0.854 local terms energy: -364.325639 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -83.920 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -112.662 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1018.785729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.785729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.263747 (E_RNA) where: Base-Base interactions energy: -679.072 where: short stacking energy: -292.519 Base-Backbone interact. energy: 0.147 local terms energy: -341.339203 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -50.521 tors. eta vs tors. theta energy: -95.376 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -923.912038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.912038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.928816 (E_RNA) where: Base-Base interactions energy: -623.518 where: short stacking energy: -251.615 Base-Backbone interact. energy: -0.057 local terms energy: -306.353866 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -912.307072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.307072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.805505 (E_RNA) where: Base-Base interactions energy: -639.520 where: short stacking energy: -268.163 Base-Backbone interact. energy: -1.257 local terms energy: -276.028202 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -79.480 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -67.601 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -869.009294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.009294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.129575 (E_RNA) where: Base-Base interactions energy: -584.626 where: short stacking energy: -233.032 Base-Backbone interact. energy: -1.256 local terms energy: -284.248153 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1305.102722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.102722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.243761 (E_RNA) where: Base-Base interactions energy: -892.642 where: short stacking energy: -386.940 Base-Backbone interact. energy: -0.234 local terms energy: -421.367788 where: bonds (distance) C4'-P energy: -77.597 bonds (distance) P-C4' energy: -78.640 flat angles C4'-P-C4' energy: -87.028 flat angles P-C4'-P energy: -63.433 tors. eta vs tors. theta energy: -114.669 Dist. restrs. and SS energy: 9.141 (S_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: 141 Temperature: 0.950000 Total energy: -1251.410745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.410745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.079121 (E_RNA) where: Base-Base interactions energy: -853.668 where: short stacking energy: -385.521 Base-Backbone interact. energy: 0.704 local terms energy: -403.115529 where: bonds (distance) C4'-P energy: -72.054 bonds (distance) P-C4' energy: -73.351 flat angles C4'-P-C4' energy: -77.340 flat angles P-C4'-P energy: -67.870 tors. eta vs tors. theta energy: -112.501 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1220.998045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.998045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.784909 (E_RNA) where: Base-Base interactions energy: -842.380 where: short stacking energy: -369.724 Base-Backbone interact. energy: -0.808 local terms energy: -387.596781 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -82.314 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -112.364 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1165.902622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.902622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.354015 (E_RNA) where: Base-Base interactions energy: -794.597 where: short stacking energy: -332.643 Base-Backbone interact. energy: -0.718 local terms energy: -379.038822 where: bonds (distance) C4'-P energy: -73.962 bonds (distance) P-C4' energy: -65.362 flat angles C4'-P-C4' energy: -85.806 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -97.316 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1151.460788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.460788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.616696 (E_RNA) where: Base-Base interactions energy: -803.745 where: short stacking energy: -348.281 Base-Backbone interact. energy: -0.810 local terms energy: -356.061125 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -77.071 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -101.236 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1103.064212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.064212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.747970 (E_RNA) where: Base-Base interactions energy: -754.526 where: short stacking energy: -334.867 Base-Backbone interact. energy: -1.323 local terms energy: -354.898995 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -79.074 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -104.940 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1023.691537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.691537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.085788 (E_RNA) where: Base-Base interactions energy: -708.318 where: short stacking energy: -305.333 Base-Backbone interact. energy: 2.802 local terms energy: -321.570365 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -70.271 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -92.856 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -952.518609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.518609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.493248 (E_RNA) where: Base-Base interactions energy: -621.984 where: short stacking energy: -271.486 Base-Backbone interact. energy: -1.089 local terms energy: -332.420506 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -72.455 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -87.325 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -930.152243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.152243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.324352 (E_RNA) where: Base-Base interactions energy: -644.694 where: short stacking energy: -278.265 Base-Backbone interact. energy: -1.684 local terms energy: -284.946527 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -65.639 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -847.733499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.733499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.346991 (E_RNA) where: Base-Base interactions energy: -572.312 where: short stacking energy: -249.148 Base-Backbone interact. energy: 0.873 local terms energy: -284.908017 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1316.714163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.714163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.864479 (E_RNA) where: Base-Base interactions energy: -917.837 where: short stacking energy: -393.647 Base-Backbone interact. energy: -0.440 local terms energy: -405.586928 where: bonds (distance) C4'-P energy: -69.910 bonds (distance) P-C4' energy: -69.468 flat angles C4'-P-C4' energy: -82.861 flat angles P-C4'-P energy: -68.786 tors. eta vs tors. theta energy: -114.562 Dist. restrs. and SS energy: 7.150 (S_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: 142 Temperature: 0.950000 Total energy: -1277.289680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.289680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.590729 (E_RNA) where: Base-Base interactions energy: -896.017 where: short stacking energy: -373.873 Base-Backbone interact. energy: 2.245 local terms energy: -387.818561 where: bonds (distance) C4'-P energy: -73.518 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -104.365 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1189.967974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.967974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.474741 (E_RNA) where: Base-Base interactions energy: -808.006 where: short stacking energy: -359.583 Base-Backbone interact. energy: -0.777 local terms energy: -389.691062 where: bonds (distance) C4'-P energy: -66.622 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -85.491 flat angles P-C4'-P energy: -60.551 tors. eta vs tors. theta energy: -115.418 Dist. restrs. and SS energy: 8.507 (S_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: 142 Temperature: 1.050000 Total energy: -1196.520594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.520594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.720353 (E_RNA) where: Base-Base interactions energy: -847.352 where: short stacking energy: -368.583 Base-Backbone interact. energy: -0.419 local terms energy: -355.949187 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -110.173 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1152.486038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.486038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.774797 (E_RNA) where: Base-Base interactions energy: -787.495 where: short stacking energy: -340.004 Base-Backbone interact. energy: -0.039 local terms energy: -373.241175 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -74.252 flat angles C4'-P-C4' energy: -88.196 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1090.464144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.464144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.506505 (E_RNA) where: Base-Base interactions energy: -729.009 where: short stacking energy: -303.422 Base-Backbone interact. energy: 1.450 local terms energy: -367.948053 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -76.751 flat angles P-C4'-P energy: -53.031 tors. eta vs tors. theta energy: -107.795 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1013.785809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.785809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.417198 (E_RNA) where: Base-Base interactions energy: -689.973 where: short stacking energy: -273.698 Base-Backbone interact. energy: 0.358 local terms energy: -325.802048 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -84.969 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -946.080368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.080368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.419058 (E_RNA) where: Base-Base interactions energy: -628.332 where: short stacking energy: -263.483 Base-Backbone interact. energy: -0.959 local terms energy: -322.127659 where: bonds (distance) C4'-P energy: -65.001 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -898.140972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.140972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.830718 (E_RNA) where: Base-Base interactions energy: -615.650 where: short stacking energy: -269.069 Base-Backbone interact. energy: 1.666 local terms energy: -294.846348 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -913.843341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.843341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.387356 (E_RNA) where: Base-Base interactions energy: -624.411 where: short stacking energy: -265.574 Base-Backbone interact. energy: -1.288 local terms energy: -294.688881 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -78.933 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1317.449364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.449364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.182701 (E_RNA) where: Base-Base interactions energy: -905.568 where: short stacking energy: -398.333 Base-Backbone interact. energy: -0.269 local terms energy: -420.345043 where: bonds (distance) C4'-P energy: -78.226 bonds (distance) P-C4' energy: -79.193 flat angles C4'-P-C4' energy: -81.965 flat angles P-C4'-P energy: -56.123 tors. eta vs tors. theta energy: -124.838 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1271.185362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.185362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.356727 (E_RNA) where: Base-Base interactions energy: -883.314 where: short stacking energy: -378.724 Base-Backbone interact. energy: -1.827 local terms energy: -391.215323 where: bonds (distance) C4'-P energy: -75.058 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -84.047 flat angles P-C4'-P energy: -58.610 tors. eta vs tors. theta energy: -114.196 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1195.613267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.613267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.741569 (E_RNA) where: Base-Base interactions energy: -804.562 where: short stacking energy: -363.899 Base-Backbone interact. energy: -0.884 local terms energy: -398.296094 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -71.142 flat angles C4'-P-C4' energy: -86.336 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: -115.033 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1178.561966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.561966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.204148 (E_RNA) where: Base-Base interactions energy: -787.749 where: short stacking energy: -344.179 Base-Backbone interact. energy: -0.535 local terms energy: -399.920231 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -87.295 flat angles P-C4'-P energy: -64.122 tors. eta vs tors. theta energy: -106.655 Dist. restrs. and SS energy: 9.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1152.617863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.617863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.071054 (E_RNA) where: Base-Base interactions energy: -799.600 where: short stacking energy: -353.143 Base-Backbone interact. energy: 0.747 local terms energy: -363.218709 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -77.565 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -101.670 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1120.686402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.686402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.095113 (E_RNA) where: Base-Base interactions energy: -769.453 where: short stacking energy: -339.450 Base-Backbone interact. energy: -0.312 local terms energy: -355.330376 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -71.220 flat angles C4'-P-C4' energy: -75.899 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1041.850771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.850771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.597586 (E_RNA) where: Base-Base interactions energy: -696.678 where: short stacking energy: -275.072 Base-Backbone interact. energy: -1.203 local terms energy: -345.716726 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -89.381 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -978.810411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.810411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.419228 (E_RNA) where: Base-Base interactions energy: -667.907 where: short stacking energy: -274.975 Base-Backbone interact. energy: -1.438 local terms energy: -315.073829 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -92.932 Dist. restrs. and SS energy: 5.609 (S_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: 143 Temperature: 1.300000 Total energy: -942.011426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.011426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.342797 (E_RNA) where: Base-Base interactions energy: -647.782 where: short stacking energy: -280.997 Base-Backbone interact. energy: -1.657 local terms energy: -296.903439 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -926.554280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.554280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.708402 (E_RNA) where: Base-Base interactions energy: -637.719 where: short stacking energy: -261.146 Base-Backbone interact. energy: -0.885 local terms energy: -291.104536 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -77.007 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1299.367520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.367520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.082659 (E_RNA) where: Base-Base interactions energy: -887.389 where: short stacking energy: -391.039 Base-Backbone interact. energy: -0.829 local terms energy: -418.864747 where: bonds (distance) C4'-P energy: -66.917 bonds (distance) P-C4' energy: -78.842 flat angles C4'-P-C4' energy: -89.142 flat angles P-C4'-P energy: -67.716 tors. eta vs tors. theta energy: -116.249 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1246.573146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.573146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.038296 (E_RNA) where: Base-Base interactions energy: -856.120 where: short stacking energy: -352.433 Base-Backbone interact. energy: -0.956 local terms energy: -394.962570 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -73.244 flat angles C4'-P-C4' energy: -85.881 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -108.943 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1224.086684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.086684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.070605 (E_RNA) where: Base-Base interactions energy: -833.382 where: short stacking energy: -379.009 Base-Backbone interact. energy: 0.111 local terms energy: -397.799916 where: bonds (distance) C4'-P energy: -66.946 bonds (distance) P-C4' energy: -78.909 flat angles C4'-P-C4' energy: -85.973 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -115.458 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1178.798805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.798805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.900723 (E_RNA) where: Base-Base interactions energy: -798.859 where: short stacking energy: -329.869 Base-Backbone interact. energy: -0.162 local terms energy: -385.879759 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -76.635 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -104.352 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1141.090305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.090305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.402118 (E_RNA) where: Base-Base interactions energy: -754.821 where: short stacking energy: -344.445 Base-Backbone interact. energy: -2.429 local terms energy: -387.152116 where: bonds (distance) C4'-P energy: -79.277 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -71.255 flat angles P-C4'-P energy: -62.990 tors. eta vs tors. theta energy: -97.439 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1112.819844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.819844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.220092 (E_RNA) where: Base-Base interactions energy: -772.490 where: short stacking energy: -343.135 Base-Backbone interact. energy: -0.520 local terms energy: -346.209296 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -112.755 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -990.341602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.341602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.018704 (E_RNA) where: Base-Base interactions energy: -658.196 where: short stacking energy: -300.249 Base-Backbone interact. energy: -0.373 local terms energy: -336.449497 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -69.102 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -53.622 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -965.479739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.479739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.806496 (E_RNA) where: Base-Base interactions energy: -657.405 where: short stacking energy: -267.247 Base-Backbone interact. energy: 0.132 local terms energy: -310.533526 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -76.783 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -79.710 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -932.870373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.870373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.304315 (E_RNA) where: Base-Base interactions energy: -614.761 where: short stacking energy: -254.013 Base-Backbone interact. energy: -2.215 local terms energy: -322.327890 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -78.414 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -885.936684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.936684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.073930 (E_RNA) where: Base-Base interactions energy: -600.987 where: short stacking energy: -266.602 Base-Backbone interact. energy: 0.151 local terms energy: -289.237802 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -67.124 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -82.625 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1313.475585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.475585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.353689 (E_RNA) where: Base-Base interactions energy: -898.584 where: short stacking energy: -391.729 Base-Backbone interact. energy: 0.249 local terms energy: -425.018624 where: bonds (distance) C4'-P energy: -81.179 bonds (distance) P-C4' energy: -74.387 flat angles C4'-P-C4' energy: -87.591 flat angles P-C4'-P energy: -58.917 tors. eta vs tors. theta energy: -122.944 Dist. restrs. and SS energy: 9.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1293.918488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.918488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.309479 (E_RNA) where: Base-Base interactions energy: -885.390 where: short stacking energy: -388.927 Base-Backbone interact. energy: -0.635 local terms energy: -411.284234 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -67.696 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -68.024 tors. eta vs tors. theta energy: -120.945 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1213.753634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.753634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.472276 (E_RNA) where: Base-Base interactions energy: -830.069 where: short stacking energy: -368.225 Base-Backbone interact. energy: -0.196 local terms energy: -390.207406 where: bonds (distance) C4'-P energy: -75.932 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -86.749 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -111.597 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1175.957467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.957467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.289101 (E_RNA) where: Base-Base interactions energy: -812.418 where: short stacking energy: -368.477 Base-Backbone interact. energy: -0.707 local terms energy: -369.164522 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -108.998 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1134.768632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.768632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.815726 (E_RNA) where: Base-Base interactions energy: -766.292 where: short stacking energy: -331.486 Base-Backbone interact. energy: -1.833 local terms energy: -370.690930 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -78.764 flat angles P-C4'-P energy: -56.873 tors. eta vs tors. theta energy: -104.326 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1147.994358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.994358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.878297 (E_RNA) where: Base-Base interactions energy: -813.409 where: short stacking energy: -345.527 Base-Backbone interact. energy: -1.662 local terms energy: -341.807690 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -107.698 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1023.521142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.521142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.427296 (E_RNA) where: Base-Base interactions energy: -680.468 where: short stacking energy: -293.556 Base-Backbone interact. energy: 0.359 local terms energy: -350.318538 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -76.516 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -97.643 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -991.477072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.477072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.960328 (E_RNA) where: Base-Base interactions energy: -667.934 where: short stacking energy: -296.439 Base-Backbone interact. energy: -0.380 local terms energy: -335.645586 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -75.255 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -87.591 Dist. restrs. and SS energy: 12.483 (S_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: 145 Temperature: 1.300000 Total energy: -949.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.021919 (E_RNA) where: Base-Base interactions energy: -658.245 where: short stacking energy: -288.457 Base-Backbone interact. energy: -0.950 local terms energy: -291.827286 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -905.997802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.997802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.821617 (E_RNA) where: Base-Base interactions energy: -589.378 where: short stacking energy: -255.429 Base-Backbone interact. energy: -0.619 local terms energy: -318.824492 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -87.181 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1307.902846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.902846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.029894 (E_RNA) where: Base-Base interactions energy: -907.861 where: short stacking energy: -397.178 Base-Backbone interact. energy: -0.947 local terms energy: -401.221338 where: bonds (distance) C4'-P energy: -76.856 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -79.334 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -117.561 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1288.216367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.216367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.454515 (E_RNA) where: Base-Base interactions energy: -881.487 where: short stacking energy: -389.661 Base-Backbone interact. energy: -0.396 local terms energy: -413.571260 where: bonds (distance) C4'-P energy: -78.295 bonds (distance) P-C4' energy: -70.368 flat angles C4'-P-C4' energy: -78.007 flat angles P-C4'-P energy: -62.519 tors. eta vs tors. theta energy: -124.382 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1235.935439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.935439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.723374 (E_RNA) where: Base-Base interactions energy: -875.706 where: short stacking energy: -383.869 Base-Backbone interact. energy: -0.878 local terms energy: -368.139509 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -111.078 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1165.520985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.520985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.006537 (E_RNA) where: Base-Base interactions energy: -801.690 where: short stacking energy: -347.362 Base-Backbone interact. energy: -0.766 local terms energy: -369.550312 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -69.961 flat angles C4'-P-C4' energy: -80.771 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -101.884 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1141.907422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.907422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.583671 (E_RNA) where: Base-Base interactions energy: -781.055 where: short stacking energy: -341.040 Base-Backbone interact. energy: -0.275 local terms energy: -369.254061 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -81.958 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -104.555 Dist. restrs. and SS energy: 8.676 (S_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: 146 Temperature: 1.150000 Total energy: -1092.508038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.508038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.129193 (E_RNA) where: Base-Base interactions energy: -738.702 where: short stacking energy: -316.114 Base-Backbone interact. energy: -0.852 local terms energy: -362.575321 where: bonds (distance) C4'-P energy: -73.444 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -94.056 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1016.880764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.880764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.415237 (E_RNA) where: Base-Base interactions energy: -670.506 where: short stacking energy: -296.072 Base-Backbone interact. energy: -1.846 local terms energy: -348.063004 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -68.842 flat angles C4'-P-C4' energy: -78.225 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -84.169 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -972.596622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.596622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.874739 (E_RNA) where: Base-Base interactions energy: -649.854 where: short stacking energy: -262.209 Base-Backbone interact. energy: 0.163 local terms energy: -326.183527 where: bonds (distance) C4'-P energy: -69.573 bonds (distance) P-C4' energy: -66.583 flat angles C4'-P-C4' energy: -71.742 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -941.462624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.462624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.376004 (E_RNA) where: Base-Base interactions energy: -631.507 where: short stacking energy: -258.530 Base-Backbone interact. energy: -0.766 local terms energy: -310.103519 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -71.770 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -85.741 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -883.279748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.279748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.278701 (E_RNA) where: Base-Base interactions energy: -605.607 where: short stacking energy: -243.397 Base-Backbone interact. energy: 0.089 local terms energy: -281.760863 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -74.533 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1295.703631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.703631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.587878 (E_RNA) where: Base-Base interactions energy: -910.390 where: short stacking energy: -391.011 Base-Backbone interact. energy: 1.388 local terms energy: -390.585783 where: bonds (distance) C4'-P energy: -67.068 bonds (distance) P-C4' energy: -71.061 flat angles C4'-P-C4' energy: -81.838 flat angles P-C4'-P energy: -55.785 tors. eta vs tors. theta energy: -114.833 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1285.463406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.463406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.201918 (E_RNA) where: Base-Base interactions energy: -892.559 where: short stacking energy: -388.236 Base-Backbone interact. energy: 0.055 local terms energy: -401.698098 where: bonds (distance) C4'-P energy: -67.604 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -77.409 flat angles P-C4'-P energy: -72.524 tors. eta vs tors. theta energy: -115.737 Dist. restrs. and SS energy: 8.739 (S_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: 147 Temperature: 1.000000 Total energy: -1236.326025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.326025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.271528 (E_RNA) where: Base-Base interactions energy: -852.795 where: short stacking energy: -370.908 Base-Backbone interact. energy: -1.217 local terms energy: -390.258849 where: bonds (distance) C4'-P energy: -68.723 bonds (distance) P-C4' energy: -70.420 flat angles C4'-P-C4' energy: -83.186 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -116.287 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1185.787433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.787433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.210745 (E_RNA) where: Base-Base interactions energy: -786.854 where: short stacking energy: -361.473 Base-Backbone interact. energy: -0.856 local terms energy: -406.501301 where: bonds (distance) C4'-P energy: -68.804 bonds (distance) P-C4' energy: -80.470 flat angles C4'-P-C4' energy: -86.298 flat angles P-C4'-P energy: -56.812 tors. eta vs tors. theta energy: -114.118 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1125.571401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.571401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.422230 (E_RNA) where: Base-Base interactions energy: -777.347 where: short stacking energy: -318.322 Base-Backbone interact. energy: -0.794 local terms energy: -350.281037 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -67.725 flat angles C4'-P-C4' energy: -72.900 flat angles P-C4'-P energy: -52.434 tors. eta vs tors. theta energy: -95.746 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1099.901382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.901382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.160955 (E_RNA) where: Base-Base interactions energy: -744.455 where: short stacking energy: -332.583 Base-Backbone interact. energy: 0.353 local terms energy: -364.058782 where: bonds (distance) C4'-P energy: -65.573 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -74.945 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -98.719 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1064.327405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.327405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.851608 (E_RNA) where: Base-Base interactions energy: -713.547 where: short stacking energy: -322.644 Base-Backbone interact. energy: -1.176 local terms energy: -351.128309 where: bonds (distance) C4'-P energy: -72.136 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -99.539 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -988.991361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.991361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.987595 (E_RNA) where: Base-Base interactions energy: -665.872 where: short stacking energy: -277.922 Base-Backbone interact. energy: -0.899 local terms energy: -326.215950 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -72.615 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -957.904246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.904246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.186434 (E_RNA) where: Base-Base interactions energy: -629.983 where: short stacking energy: -268.434 Base-Backbone interact. energy: -1.482 local terms energy: -330.720746 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -83.478 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -86.873 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -917.769673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.769673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.496514 (E_RNA) where: Base-Base interactions energy: -627.085 where: short stacking energy: -247.672 Base-Backbone interact. energy: -0.833 local terms energy: -291.579369 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -77.613 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1298.843438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.843438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.714614 (E_RNA) where: Base-Base interactions energy: -892.690 where: short stacking energy: -391.830 Base-Backbone interact. energy: -0.834 local terms energy: -409.190979 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -93.471 flat angles P-C4'-P energy: -58.117 tors. eta vs tors. theta energy: -114.005 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1277.501394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.501394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.124351 (E_RNA) where: Base-Base interactions energy: -878.076 where: short stacking energy: -387.860 Base-Backbone interact. energy: -0.545 local terms energy: -409.503612 where: bonds (distance) C4'-P energy: -63.918 bonds (distance) P-C4' energy: -78.200 flat angles C4'-P-C4' energy: -83.273 flat angles P-C4'-P energy: -60.627 tors. eta vs tors. theta energy: -123.487 Dist. restrs. and SS energy: 10.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1205.363698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.363698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.080652 (E_RNA) where: Base-Base interactions energy: -819.827 where: short stacking energy: -358.907 Base-Backbone interact. energy: -0.922 local terms energy: -391.331036 where: bonds (distance) C4'-P energy: -74.542 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -113.270 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1211.016754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.016754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.379196 (E_RNA) where: Base-Base interactions energy: -841.131 where: short stacking energy: -358.308 Base-Backbone interact. energy: -1.482 local terms energy: -376.766554 where: bonds (distance) C4'-P energy: -69.790 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -82.143 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -109.081 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1137.045501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.045501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.709092 (E_RNA) where: Base-Base interactions energy: -773.622 where: short stacking energy: -341.690 Base-Backbone interact. energy: -0.485 local terms energy: -366.601607 where: bonds (distance) C4'-P energy: -64.379 bonds (distance) P-C4' energy: -71.038 flat angles C4'-P-C4' energy: -77.015 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -103.414 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1103.706199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.706199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.087540 (E_RNA) where: Base-Base interactions energy: -753.602 where: short stacking energy: -341.774 Base-Backbone interact. energy: -1.007 local terms energy: -352.478319 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -66.949 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -95.482 Dist. restrs. and SS energy: 3.381 (S_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: 148 Temperature: 1.200000 Total energy: -1055.352212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.352212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.576768 (E_RNA) where: Base-Base interactions energy: -722.440 where: short stacking energy: -323.913 Base-Backbone interact. energy: -0.903 local terms energy: -335.234237 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -97.934 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -993.289058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.289058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.630735 (E_RNA) where: Base-Base interactions energy: -672.804 where: short stacking energy: -276.576 Base-Backbone interact. energy: -0.099 local terms energy: -323.727369 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -929.844842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.844842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.863972 (E_RNA) where: Base-Base interactions energy: -616.221 where: short stacking energy: -267.405 Base-Backbone interact. energy: 1.690 local terms energy: -319.333065 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -75.284 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -89.745 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -905.469871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.469871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.429270 (E_RNA) where: Base-Base interactions energy: -611.210 where: short stacking energy: -254.144 Base-Backbone interact. energy: -0.939 local terms energy: -297.280379 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1298.116691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.116691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.870854 (E_RNA) where: Base-Base interactions energy: -879.581 where: short stacking energy: -387.280 Base-Backbone interact. energy: -0.976 local terms energy: -422.314507 where: bonds (distance) C4'-P energy: -66.579 bonds (distance) P-C4' energy: -81.673 flat angles C4'-P-C4' energy: -92.831 flat angles P-C4'-P energy: -63.676 tors. eta vs tors. theta energy: -117.556 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1253.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.499115 (E_RNA) where: Base-Base interactions energy: -856.929 where: short stacking energy: -371.495 Base-Backbone interact. energy: -0.554 local terms energy: -404.016290 where: bonds (distance) C4'-P energy: -79.731 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -84.575 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -117.704 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1210.898949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.898949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.205416 (E_RNA) where: Base-Base interactions energy: -825.498 where: short stacking energy: -359.864 Base-Backbone interact. energy: -0.405 local terms energy: -392.302363 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -89.316 flat angles P-C4'-P energy: -54.454 tors. eta vs tors. theta energy: -114.292 Dist. restrs. and SS energy: 7.306 (S_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: 149 Temperature: 1.050000 Total energy: -1195.470027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.470027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.078950 (E_RNA) where: Base-Base interactions energy: -826.127 where: short stacking energy: -338.691 Base-Backbone interact. energy: -1.249 local terms energy: -376.702656 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -75.472 flat angles P-C4'-P energy: -53.050 tors. eta vs tors. theta energy: -102.305 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1139.719407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.719407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.889596 (E_RNA) where: Base-Base interactions energy: -777.698 where: short stacking energy: -340.789 Base-Backbone interact. energy: -0.438 local terms energy: -366.753760 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -78.797 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -108.254 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1120.372990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.372990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.008547 (E_RNA) where: Base-Base interactions energy: -765.198 where: short stacking energy: -318.435 Base-Backbone interact. energy: -0.804 local terms energy: -358.007367 where: bonds (distance) C4'-P energy: -64.599 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -99.917 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1040.683901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.683901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.651745 (E_RNA) where: Base-Base interactions energy: -719.134 where: short stacking energy: -295.466 Base-Backbone interact. energy: 1.190 local terms energy: -327.706915 where: bonds (distance) C4'-P energy: -60.943 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -94.990 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -971.328333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.328333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.879050 (E_RNA) where: Base-Base interactions energy: -644.920 where: short stacking energy: -284.395 Base-Backbone interact. energy: -1.340 local terms energy: -331.619909 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -88.153 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -949.803786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.803786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.499772 (E_RNA) where: Base-Base interactions energy: -633.290 where: short stacking energy: -281.031 Base-Backbone interact. energy: 2.383 local terms energy: -323.592842 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -74.515 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -80.816 Dist. restrs. and SS energy: 4.696 (S_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: 149 Temperature: 1.350000 Total energy: -880.563853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.563853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.657342 (E_RNA) where: Base-Base interactions energy: -594.987 where: short stacking energy: -242.335 Base-Backbone interact. energy: 0.687 local terms energy: -289.357389 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1312.976198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.976198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.538986 (E_RNA) where: Base-Base interactions energy: -894.699 where: short stacking energy: -403.082 Base-Backbone interact. energy: -0.731 local terms energy: -421.108914 where: bonds (distance) C4'-P energy: -74.437 bonds (distance) P-C4' energy: -83.334 flat angles C4'-P-C4' energy: -80.391 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -130.192 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1265.546222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.546222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.076999 (E_RNA) where: Base-Base interactions energy: -859.431 where: short stacking energy: -369.187 Base-Backbone interact. energy: -0.179 local terms energy: -413.466341 where: bonds (distance) C4'-P energy: -78.848 bonds (distance) P-C4' energy: -75.062 flat angles C4'-P-C4' energy: -78.936 flat angles P-C4'-P energy: -61.584 tors. eta vs tors. theta energy: -119.035 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1192.283058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.283058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.773131 (E_RNA) where: Base-Base interactions energy: -821.363 where: short stacking energy: -353.616 Base-Backbone interact. energy: -0.175 local terms energy: -380.234522 where: bonds (distance) C4'-P energy: -72.082 bonds (distance) P-C4' energy: -74.451 flat angles C4'-P-C4' energy: -84.847 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -102.026 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1163.032961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.032961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.200191 (E_RNA) where: Base-Base interactions energy: -812.924 where: short stacking energy: -352.277 Base-Backbone interact. energy: 1.258 local terms energy: -360.534512 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -52.437 tors. eta vs tors. theta energy: -111.782 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1154.074835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.074835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.630731 (E_RNA) where: Base-Base interactions energy: -785.661 where: short stacking energy: -350.271 Base-Backbone interact. energy: 0.852 local terms energy: -377.820936 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -84.497 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -110.714 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1106.538967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.538967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.997527 (E_RNA) where: Base-Base interactions energy: -753.425 where: short stacking energy: -335.156 Base-Backbone interact. energy: -1.151 local terms energy: -355.421761 where: bonds (distance) C4'-P energy: -67.904 bonds (distance) P-C4' energy: -65.676 flat angles C4'-P-C4' energy: -70.659 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -104.055 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1049.336591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.336591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.101074 (E_RNA) where: Base-Base interactions energy: -701.629 where: short stacking energy: -287.629 Base-Backbone interact. energy: 0.791 local terms energy: -353.263095 where: bonds (distance) C4'-P energy: -72.925 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -93.240 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -962.465439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.465439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.076010 (E_RNA) where: Base-Base interactions energy: -647.014 where: short stacking energy: -278.737 Base-Backbone interact. energy: 1.297 local terms energy: -320.359627 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -86.621 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -942.937233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.937233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.142189 (E_RNA) where: Base-Base interactions energy: -638.989 where: short stacking energy: -274.472 Base-Backbone interact. energy: 0.414 local terms energy: -308.566952 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -79.663 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -895.062382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.062382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.746334 (E_RNA) where: Base-Base interactions energy: -613.008 where: short stacking energy: -253.497 Base-Backbone interact. energy: -0.045 local terms energy: -284.693324 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1285.121056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.121056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.019132 (E_RNA) where: Base-Base interactions energy: -876.822 where: short stacking energy: -395.889 Base-Backbone interact. energy: -0.977 local terms energy: -410.220171 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -78.831 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -119.503 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1259.658924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.658924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.113801 (E_RNA) where: Base-Base interactions energy: -882.038 where: short stacking energy: -363.456 Base-Backbone interact. energy: -0.705 local terms energy: -385.370446 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -75.637 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -113.195 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1171.789841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.789841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.378018 (E_RNA) where: Base-Base interactions energy: -790.690 where: short stacking energy: -350.474 Base-Backbone interact. energy: -1.223 local terms energy: -388.464372 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -75.728 flat angles C4'-P-C4' energy: -85.347 flat angles P-C4'-P energy: -57.356 tors. eta vs tors. theta energy: -100.068 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1150.927176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.927176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.411049 (E_RNA) where: Base-Base interactions energy: -778.681 where: short stacking energy: -340.479 Base-Backbone interact. energy: -1.590 local terms energy: -377.139200 where: bonds (distance) C4'-P energy: -63.211 bonds (distance) P-C4' energy: -69.239 flat angles C4'-P-C4' energy: -88.181 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -107.119 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1137.660435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.660435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.229950 (E_RNA) where: Base-Base interactions energy: -783.812 where: short stacking energy: -335.075 Base-Backbone interact. energy: -0.915 local terms energy: -360.502472 where: bonds (distance) C4'-P energy: -62.527 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -85.196 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -99.466 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1112.735816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.735816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.853079 (E_RNA) where: Base-Base interactions energy: -749.167 where: short stacking energy: -324.789 Base-Backbone interact. energy: -0.409 local terms energy: -367.276299 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -103.048 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1030.389611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.389611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.242675 (E_RNA) where: Base-Base interactions energy: -693.185 where: short stacking energy: -284.696 Base-Backbone interact. energy: -0.802 local terms energy: -342.255352 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -69.823 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -89.987 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -962.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.967439 (E_RNA) where: Base-Base interactions energy: -657.350 where: short stacking energy: -252.692 Base-Backbone interact. energy: -0.923 local terms energy: -305.693843 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -68.948 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -924.484023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.484023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.618836 (E_RNA) where: Base-Base interactions energy: -626.710 where: short stacking energy: -266.874 Base-Backbone interact. energy: -1.977 local terms energy: -300.931629 where: bonds (distance) C4'-P energy: -64.488 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -66.909 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -889.768191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.768191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.466239 (E_RNA) where: Base-Base interactions energy: -591.483 where: short stacking energy: -252.688 Base-Backbone interact. energy: 1.615 local terms energy: -302.597473 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -65.999 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -69.994 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1291.792633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.792633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.061131 (E_RNA) where: Base-Base interactions energy: -875.202 where: short stacking energy: -404.591 Base-Backbone interact. energy: -1.649 local terms energy: -420.210552 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -76.698 flat angles C4'-P-C4' energy: -92.138 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -126.947 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1269.427716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.427716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.793570 (E_RNA) where: Base-Base interactions energy: -867.217 where: short stacking energy: -375.570 Base-Backbone interact. energy: -0.212 local terms energy: -408.364295 where: bonds (distance) C4'-P energy: -70.269 bonds (distance) P-C4' energy: -80.176 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -56.927 tors. eta vs tors. theta energy: -118.934 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1203.324651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.324651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.799668 (E_RNA) where: Base-Base interactions energy: -813.795 where: short stacking energy: -363.635 Base-Backbone interact. energy: 0.078 local terms energy: -396.081804 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -79.025 flat angles C4'-P-C4' energy: -82.483 flat angles P-C4'-P energy: -62.474 tors. eta vs tors. theta energy: -114.671 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1168.911897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.911897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.341912 (E_RNA) where: Base-Base interactions energy: -793.665 where: short stacking energy: -342.513 Base-Backbone interact. energy: -1.187 local terms energy: -380.489963 where: bonds (distance) C4'-P energy: -75.528 bonds (distance) P-C4' energy: -65.967 flat angles C4'-P-C4' energy: -79.425 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -105.462 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1142.788192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.788192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.331368 (E_RNA) where: Base-Base interactions energy: -773.394 where: short stacking energy: -333.115 Base-Backbone interact. energy: -1.115 local terms energy: -378.822233 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -76.897 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -101.372 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1127.732792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.732792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.116002 (E_RNA) where: Base-Base interactions energy: -787.901 where: short stacking energy: -349.054 Base-Backbone interact. energy: -0.908 local terms energy: -342.307728 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -110.668 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1044.325521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.325521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.615574 (E_RNA) where: Base-Base interactions energy: -701.619 where: short stacking energy: -293.312 Base-Backbone interact. energy: -0.178 local terms energy: -347.818542 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -89.849 Dist. restrs. and SS energy: 5.290 (S_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: 152 Temperature: 1.250000 Total energy: -981.439155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.439155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.498238 (E_RNA) where: Base-Base interactions energy: -649.398 where: short stacking energy: -269.036 Base-Backbone interact. energy: -1.448 local terms energy: -335.652231 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -70.259 flat angles C4'-P-C4' energy: -72.071 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -913.409312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.409312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.871706 (E_RNA) where: Base-Base interactions energy: -629.493 where: short stacking energy: -258.700 Base-Backbone interact. energy: -0.392 local terms energy: -289.986978 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -888.489223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.489223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.969507 (E_RNA) where: Base-Base interactions energy: -585.818 where: short stacking energy: -229.867 Base-Backbone interact. energy: -1.497 local terms energy: -302.653939 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -69.461 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1282.343065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.343065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.092993 (E_RNA) where: Base-Base interactions energy: -862.349 where: short stacking energy: -405.209 Base-Backbone interact. energy: -0.540 local terms energy: -425.203567 where: bonds (distance) C4'-P energy: -73.250 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -89.576 flat angles P-C4'-P energy: -70.911 tors. eta vs tors. theta energy: -128.068 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1281.092407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.092407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.678275 (E_RNA) where: Base-Base interactions energy: -877.443 where: short stacking energy: -396.094 Base-Backbone interact. energy: 1.344 local terms energy: -408.579499 where: bonds (distance) C4'-P energy: -76.285 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -87.539 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -122.337 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1219.593658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.593658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.902980 (E_RNA) where: Base-Base interactions energy: -836.559 where: short stacking energy: -374.535 Base-Backbone interact. energy: -0.072 local terms energy: -392.272268 where: bonds (distance) C4'-P energy: -79.880 bonds (distance) P-C4' energy: -70.433 flat angles C4'-P-C4' energy: -82.488 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -108.068 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1161.835325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.835325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.627747 (E_RNA) where: Base-Base interactions energy: -793.284 where: short stacking energy: -343.329 Base-Backbone interact. energy: -0.825 local terms energy: -376.519124 where: bonds (distance) C4'-P energy: -73.134 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -56.986 tors. eta vs tors. theta energy: -100.253 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1124.381795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.381795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.088006 (E_RNA) where: Base-Base interactions energy: -779.901 where: short stacking energy: -335.036 Base-Backbone interact. energy: -1.343 local terms energy: -350.844156 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -68.396 flat angles C4'-P-C4' energy: -78.835 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -98.644 Dist. restrs. and SS energy: 7.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1079.086366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.086366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.291785 (E_RNA) where: Base-Base interactions energy: -724.534 where: short stacking energy: -318.487 Base-Backbone interact. energy: -0.928 local terms energy: -358.830713 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -78.828 flat angles P-C4'-P energy: -55.179 tors. eta vs tors. theta energy: -100.375 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1052.666717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.666717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.574915 (E_RNA) where: Base-Base interactions energy: -714.883 where: short stacking energy: -312.286 Base-Backbone interact. energy: -1.413 local terms energy: -345.278306 where: bonds (distance) C4'-P energy: -68.078 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -79.079 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -969.262824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.262824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.080793 (E_RNA) where: Base-Base interactions energy: -643.045 where: short stacking energy: -271.366 Base-Backbone interact. energy: -1.511 local terms energy: -331.524250 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -65.926 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -897.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.433675 (E_RNA) where: Base-Base interactions energy: -652.194 where: short stacking energy: -258.242 Base-Backbone interact. energy: 0.154 local terms energy: -247.393495 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -890.429502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.429502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.419735 (E_RNA) where: Base-Base interactions energy: -596.943 where: short stacking energy: -257.361 Base-Backbone interact. energy: -0.163 local terms energy: -300.313321 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -77.347 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1317.866001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.866001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.640611 (E_RNA) where: Base-Base interactions energy: -896.485 where: short stacking energy: -395.744 Base-Backbone interact. energy: 0.242 local terms energy: -425.397783 where: bonds (distance) C4'-P energy: -79.203 bonds (distance) P-C4' energy: -74.819 flat angles C4'-P-C4' energy: -86.149 flat angles P-C4'-P energy: -63.499 tors. eta vs tors. theta energy: -121.728 Dist. restrs. and SS energy: 3.775 (S_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: 154 Temperature: 0.950000 Total energy: -1249.284429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.284429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.062210 (E_RNA) where: Base-Base interactions energy: -848.361 where: short stacking energy: -376.872 Base-Backbone interact. energy: -0.148 local terms energy: -407.553371 where: bonds (distance) C4'-P energy: -69.719 bonds (distance) P-C4' energy: -73.618 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -121.547 Dist. restrs. and SS energy: 6.778 (S_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: 154 Temperature: 1.000000 Total energy: -1176.218553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.218553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.824120 (E_RNA) where: Base-Base interactions energy: -808.025 where: short stacking energy: -350.039 Base-Backbone interact. energy: -0.073 local terms energy: -376.726787 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -74.769 flat angles C4'-P-C4' energy: -75.868 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -100.955 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1186.525537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.525537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.540939 (E_RNA) where: Base-Base interactions energy: -814.756 where: short stacking energy: -366.779 Base-Backbone interact. energy: -1.074 local terms energy: -379.711363 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -69.305 flat angles C4'-P-C4' energy: -83.974 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -108.096 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1129.513205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.513205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.568577 (E_RNA) where: Base-Base interactions energy: -770.330 where: short stacking energy: -332.392 Base-Backbone interact. energy: -0.358 local terms energy: -365.880684 where: bonds (distance) C4'-P energy: -66.623 bonds (distance) P-C4' energy: -69.562 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -50.623 tors. eta vs tors. theta energy: -103.631 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1110.855848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.855848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.345030 (E_RNA) where: Base-Base interactions energy: -752.344 where: short stacking energy: -336.217 Base-Backbone interact. energy: -0.287 local terms energy: -367.714636 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -54.950 tors. eta vs tors. theta energy: -105.833 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1063.625453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.625453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.273372 (E_RNA) where: Base-Base interactions energy: -732.816 where: short stacking energy: -315.674 Base-Backbone interact. energy: 0.438 local terms energy: -335.895712 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -67.618 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -101.132 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -929.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.135863 (E_RNA) where: Base-Base interactions energy: -620.651 where: short stacking energy: -263.766 Base-Backbone interact. energy: -3.018 local terms energy: -311.467337 where: bonds (distance) C4'-P energy: -63.807 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -79.155 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -963.408025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.408025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.763182 (E_RNA) where: Base-Base interactions energy: -655.777 where: short stacking energy: -281.960 Base-Backbone interact. energy: 0.811 local terms energy: -312.797386 where: bonds (distance) C4'-P energy: -63.754 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -83.088 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -911.939909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.939909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.677231 (E_RNA) where: Base-Base interactions energy: -598.626 where: short stacking energy: -230.092 Base-Backbone interact. energy: 2.064 local terms energy: -317.115588 where: bonds (distance) C4'-P energy: -60.855 bonds (distance) P-C4' energy: -72.955 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1314.445356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.445356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.685163 (E_RNA) where: Base-Base interactions energy: -904.130 where: short stacking energy: -384.843 Base-Backbone interact. energy: -0.250 local terms energy: -413.305484 where: bonds (distance) C4'-P energy: -69.847 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -87.286 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -122.951 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1268.887850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.887850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.903725 (E_RNA) where: Base-Base interactions energy: -869.040 where: short stacking energy: -396.353 Base-Backbone interact. energy: -0.677 local terms energy: -404.185999 where: bonds (distance) C4'-P energy: -79.009 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -74.906 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -123.725 Dist. restrs. and SS energy: 5.016 (S_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: 155 Temperature: 1.000000 Total energy: -1224.633880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.633880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.387155 (E_RNA) where: Base-Base interactions energy: -822.427 where: short stacking energy: -372.274 Base-Backbone interact. energy: 0.122 local terms energy: -410.081699 where: bonds (distance) C4'-P energy: -67.193 bonds (distance) P-C4' energy: -77.348 flat angles C4'-P-C4' energy: -82.159 flat angles P-C4'-P energy: -67.018 tors. eta vs tors. theta energy: -116.363 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1173.097141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.097141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.107929 (E_RNA) where: Base-Base interactions energy: -803.824 where: short stacking energy: -346.839 Base-Backbone interact. energy: 0.840 local terms energy: -378.123411 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -83.698 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -107.300 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1126.697675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.697675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.299914 (E_RNA) where: Base-Base interactions energy: -760.472 where: short stacking energy: -326.099 Base-Backbone interact. energy: -0.461 local terms energy: -370.367110 where: bonds (distance) C4'-P energy: -70.970 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -85.683 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -103.815 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1124.811522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.811522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.754805 (E_RNA) where: Base-Base interactions energy: -751.309 where: short stacking energy: -311.146 Base-Backbone interact. energy: 0.420 local terms energy: -378.866007 where: bonds (distance) C4'-P energy: -67.152 bonds (distance) P-C4' energy: -78.692 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -109.127 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1080.378570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.378570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.782948 (E_RNA) where: Base-Base interactions energy: -729.268 where: short stacking energy: -309.166 Base-Backbone interact. energy: -1.606 local terms energy: -352.909250 where: bonds (distance) C4'-P energy: -71.324 bonds (distance) P-C4' energy: -68.138 flat angles C4'-P-C4' energy: -78.596 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -92.320 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -940.544590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.544590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.036070 (E_RNA) where: Base-Base interactions energy: -638.527 where: short stacking energy: -259.829 Base-Backbone interact. energy: 1.736 local terms energy: -307.245101 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -72.011 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -895.978035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.978035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.520289 (E_RNA) where: Base-Base interactions energy: -596.270 where: short stacking energy: -256.457 Base-Backbone interact. energy: 1.102 local terms energy: -314.351783 where: bonds (distance) C4'-P energy: -67.040 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -78.553 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 13.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -881.947851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.947851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.531461 (E_RNA) where: Base-Base interactions energy: -605.924 where: short stacking energy: -225.066 Base-Backbone interact. energy: -1.537 local terms energy: -278.070750 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -74.820 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -65.416 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1284.177693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.177693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.198186 (E_RNA) where: Base-Base interactions energy: -868.373 where: short stacking energy: -390.561 Base-Backbone interact. energy: -0.848 local terms energy: -418.977263 where: bonds (distance) C4'-P energy: -70.117 bonds (distance) P-C4' energy: -75.591 flat angles C4'-P-C4' energy: -91.087 flat angles P-C4'-P energy: -59.208 tors. eta vs tors. theta energy: -122.974 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1265.121956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.121956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.891220 (E_RNA) where: Base-Base interactions energy: -847.302 where: short stacking energy: -358.265 Base-Backbone interact. energy: -2.749 local terms energy: -418.840198 where: bonds (distance) C4'-P energy: -78.904 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -112.790 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1225.917531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.917531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.052580 (E_RNA) where: Base-Base interactions energy: -834.951 where: short stacking energy: -363.018 Base-Backbone interact. energy: -0.799 local terms energy: -399.302403 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -79.130 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -116.784 Dist. restrs. and SS energy: 9.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1151.105364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.105364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.559232 (E_RNA) where: Base-Base interactions energy: -783.413 where: short stacking energy: -346.833 Base-Backbone interact. energy: -1.194 local terms energy: -374.953035 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -115.797 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1107.867700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.867700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.584521 (E_RNA) where: Base-Base interactions energy: -730.664 where: short stacking energy: -326.996 Base-Backbone interact. energy: 4.804 local terms energy: -385.725061 where: bonds (distance) C4'-P energy: -70.798 bonds (distance) P-C4' energy: -71.394 flat angles C4'-P-C4' energy: -83.760 flat angles P-C4'-P energy: -59.074 tors. eta vs tors. theta energy: -100.699 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1130.844747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.844747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.054742 (E_RNA) where: Base-Base interactions energy: -777.737 where: short stacking energy: -340.110 Base-Backbone interact. energy: -0.658 local terms energy: -358.659643 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -77.313 flat angles P-C4'-P energy: -57.656 tors. eta vs tors. theta energy: -108.241 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1066.441985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.441985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.593232 (E_RNA) where: Base-Base interactions energy: -728.758 where: short stacking energy: -309.934 Base-Backbone interact. energy: -0.506 local terms energy: -340.329304 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -90.954 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -931.827802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.827802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.502115 (E_RNA) where: Base-Base interactions energy: -636.579 where: short stacking energy: -266.046 Base-Backbone interact. energy: -2.789 local terms energy: -294.134704 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -73.075 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -907.385891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.385891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.538202 (E_RNA) where: Base-Base interactions energy: -607.980 where: short stacking energy: -249.265 Base-Backbone interact. energy: -1.143 local terms energy: -299.415219 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -66.123 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -903.612680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.612680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.568673 (E_RNA) where: Base-Base interactions energy: -609.672 where: short stacking energy: -271.560 Base-Backbone interact. energy: -0.422 local terms energy: -298.474277 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -82.823 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1288.690646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.690646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.526276 (E_RNA) where: Base-Base interactions energy: -879.969 where: short stacking energy: -394.043 Base-Backbone interact. energy: -1.362 local terms energy: -413.195061 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -88.958 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -125.514 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1282.931663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.931663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.891095 (E_RNA) where: Base-Base interactions energy: -893.217 where: short stacking energy: -377.621 Base-Backbone interact. energy: -1.623 local terms energy: -392.050917 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -68.963 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -58.456 tors. eta vs tors. theta energy: -118.596 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1215.538220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.538220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.970370 (E_RNA) where: Base-Base interactions energy: -835.103 where: short stacking energy: -362.752 Base-Backbone interact. energy: -0.461 local terms energy: -391.406303 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -115.460 Dist. restrs. and SS energy: 11.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1155.222304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.222304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.822388 (E_RNA) where: Base-Base interactions energy: -791.638 where: short stacking energy: -335.749 Base-Backbone interact. energy: -0.195 local terms energy: -373.989016 where: bonds (distance) C4'-P energy: -63.345 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -99.178 Dist. restrs. and SS energy: 10.600 (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: 157 Temperature: 1.100000 Total energy: -1115.891274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.891274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.842455 (E_RNA) where: Base-Base interactions energy: -757.249 where: short stacking energy: -333.897 Base-Backbone interact. energy: -0.727 local terms energy: -360.866330 where: bonds (distance) C4'-P energy: -68.036 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -82.561 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -104.104 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1121.800971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.800971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.821626 (E_RNA) where: Base-Base interactions energy: -758.150 where: short stacking energy: -323.340 Base-Backbone interact. energy: -1.519 local terms energy: -367.152826 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -69.618 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -62.278 tors. eta vs tors. theta energy: -94.206 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1105.219446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.219446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.053025 (E_RNA) where: Base-Base interactions energy: -741.749 where: short stacking energy: -323.603 Base-Backbone interact. energy: -0.827 local terms energy: -367.476803 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -68.229 flat angles C4'-P-C4' energy: -78.149 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -983.793668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.793668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.135027 (E_RNA) where: Base-Base interactions energy: -653.972 where: short stacking energy: -277.983 Base-Backbone interact. energy: -2.040 local terms energy: -330.122443 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -79.187 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -86.676 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -926.257186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.257186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.649743 (E_RNA) where: Base-Base interactions energy: -635.932 where: short stacking energy: -271.821 Base-Backbone interact. energy: -0.882 local terms energy: -291.835571 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -859.209267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.209267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.313890 (E_RNA) where: Base-Base interactions energy: -595.842 where: short stacking energy: -237.713 Base-Backbone interact. energy: 3.981 local terms energy: -269.452811 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1284.682833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.682833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.645740 (E_RNA) where: Base-Base interactions energy: -875.972 where: short stacking energy: -386.074 Base-Backbone interact. energy: -1.207 local terms energy: -410.466811 where: bonds (distance) C4'-P energy: -70.573 bonds (distance) P-C4' energy: -72.622 flat angles C4'-P-C4' energy: -82.264 flat angles P-C4'-P energy: -65.391 tors. eta vs tors. theta energy: -119.617 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1291.570562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.570562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.003750 (E_RNA) where: Base-Base interactions energy: -887.313 where: short stacking energy: -383.232 Base-Backbone interact. energy: 1.132 local terms energy: -407.822667 where: bonds (distance) C4'-P energy: -75.862 bonds (distance) P-C4' energy: -66.468 flat angles C4'-P-C4' energy: -81.615 flat angles P-C4'-P energy: -61.648 tors. eta vs tors. theta energy: -122.230 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1192.500434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.500434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.201744 (E_RNA) where: Base-Base interactions energy: -803.225 where: short stacking energy: -362.245 Base-Backbone interact. energy: -1.566 local terms energy: -396.410110 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -82.193 flat angles P-C4'-P energy: -61.490 tors. eta vs tors. theta energy: -110.933 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1153.841678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.841678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.703228 (E_RNA) where: Base-Base interactions energy: -782.626 where: short stacking energy: -330.866 Base-Backbone interact. energy: -1.695 local terms energy: -377.382185 where: bonds (distance) C4'-P energy: -72.323 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -102.692 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1126.961014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.961014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.462945 (E_RNA) where: Base-Base interactions energy: -784.838 where: short stacking energy: -322.918 Base-Backbone interact. energy: 0.385 local terms energy: -346.010370 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -76.538 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -99.567 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1149.252243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.252243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.937712 (E_RNA) where: Base-Base interactions energy: -774.314 where: short stacking energy: -345.809 Base-Backbone interact. energy: 0.354 local terms energy: -379.977107 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -71.441 flat angles P-C4'-P energy: -54.827 tors. eta vs tors. theta energy: -107.421 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1095.756373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.756373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.807593 (E_RNA) where: Base-Base interactions energy: -764.544 where: short stacking energy: -340.601 Base-Backbone interact. energy: 0.693 local terms energy: -335.957410 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -80.824 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -103.823 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1010.010496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.010496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.073378 (E_RNA) where: Base-Base interactions energy: -693.877 where: short stacking energy: -289.877 Base-Backbone interact. energy: 3.183 local terms energy: -324.379504 where: bonds (distance) C4'-P energy: -66.934 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -67.678 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -82.608 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -919.948290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.846968 (E_RNA) where: Base-Base interactions energy: -623.565 where: short stacking energy: -263.530 Base-Backbone interact. energy: -1.371 local terms energy: -297.910337 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -72.398 flat angles C4'-P-C4' energy: -71.390 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -924.484305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.484305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.197646 (E_RNA) where: Base-Base interactions energy: -614.731 where: short stacking energy: -252.339 Base-Backbone interact. energy: -0.445 local terms energy: -312.021790 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -80.311 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1296.171289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.171289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.479902 (E_RNA) where: Base-Base interactions energy: -899.497 where: short stacking energy: -398.585 Base-Backbone interact. energy: -1.208 local terms energy: -399.774591 where: bonds (distance) C4'-P energy: -64.443 bonds (distance) P-C4' energy: -73.272 flat angles C4'-P-C4' energy: -88.558 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -117.169 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1276.516136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.516136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.932993 (E_RNA) where: Base-Base interactions energy: -878.790 where: short stacking energy: -389.924 Base-Backbone interact. energy: 0.002 local terms energy: -402.145332 where: bonds (distance) C4'-P energy: -71.459 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -76.183 flat angles P-C4'-P energy: -58.589 tors. eta vs tors. theta energy: -123.809 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1170.762461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.762461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.962523 (E_RNA) where: Base-Base interactions energy: -804.365 where: short stacking energy: -364.044 Base-Backbone interact. energy: 1.856 local terms energy: -377.453085 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -59.521 tors. eta vs tors. theta energy: -107.397 Dist. restrs. and SS energy: 9.200 (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: 159 Temperature: 1.050000 Total energy: -1161.182778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.182778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.651781 (E_RNA) where: Base-Base interactions energy: -786.686 where: short stacking energy: -347.848 Base-Backbone interact. energy: -0.796 local terms energy: -382.170183 where: bonds (distance) C4'-P energy: -83.075 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -55.589 tors. eta vs tors. theta energy: -98.892 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1144.625570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.625570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.535606 (E_RNA) where: Base-Base interactions energy: -764.151 where: short stacking energy: -342.228 Base-Backbone interact. energy: -1.467 local terms energy: -383.917494 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -75.842 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -55.344 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1107.640909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.640909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.138121 (E_RNA) where: Base-Base interactions energy: -751.149 where: short stacking energy: -336.197 Base-Backbone interact. energy: 2.746 local terms energy: -362.735889 where: bonds (distance) C4'-P energy: -73.085 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -107.907 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1075.768712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.768712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.205708 (E_RNA) where: Base-Base interactions energy: -757.372 where: short stacking energy: -325.823 Base-Backbone interact. energy: -1.308 local terms energy: -320.525336 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -103.724 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -980.791159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.791159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.402226 (E_RNA) where: Base-Base interactions energy: -659.295 where: short stacking energy: -285.433 Base-Backbone interact. energy: 0.672 local terms energy: -324.779557 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -80.218 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -85.901 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -994.137871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.137871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.846002 (E_RNA) where: Base-Base interactions energy: -669.297 where: short stacking energy: -282.029 Base-Backbone interact. energy: 1.678 local terms energy: -331.227257 where: bonds (distance) C4'-P energy: -64.545 bonds (distance) P-C4' energy: -69.526 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -88.562 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -906.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.798550 (E_RNA) where: Base-Base interactions energy: -601.157 where: short stacking energy: -249.146 Base-Backbone interact. energy: -0.247 local terms energy: -306.394639 where: bonds (distance) C4'-P energy: -63.481 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -68.622 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1309.737958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.737958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.923516 (E_RNA) where: Base-Base interactions energy: -911.578 where: short stacking energy: -403.831 Base-Backbone interact. energy: 0.344 local terms energy: -401.689848 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -74.607 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -124.017 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1251.421043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.421043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.662536 (E_RNA) where: Base-Base interactions energy: -850.711 where: short stacking energy: -385.543 Base-Backbone interact. energy: -2.167 local terms energy: -403.784541 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -76.859 flat angles C4'-P-C4' energy: -92.062 flat angles P-C4'-P energy: -55.634 tors. eta vs tors. theta energy: -115.554 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1193.912648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.912648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.794089 (E_RNA) where: Base-Base interactions energy: -816.472 where: short stacking energy: -341.657 Base-Backbone interact. energy: -1.882 local terms energy: -386.440371 where: bonds (distance) C4'-P energy: -69.183 bonds (distance) P-C4' energy: -77.783 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -115.110 Dist. restrs. and SS energy: 10.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1158.507950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.507950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.042702 (E_RNA) where: Base-Base interactions energy: -803.490 where: short stacking energy: -349.671 Base-Backbone interact. energy: 0.660 local terms energy: -366.212900 where: bonds (distance) C4'-P energy: -75.390 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -86.581 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -102.380 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1146.428542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.428542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.294164 (E_RNA) where: Base-Base interactions energy: -778.863 where: short stacking energy: -356.612 Base-Backbone interact. energy: -1.360 local terms energy: -371.070903 where: bonds (distance) C4'-P energy: -72.312 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -76.375 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -110.613 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1088.330266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.330266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.606460 (E_RNA) where: Base-Base interactions energy: -752.379 where: short stacking energy: -308.447 Base-Backbone interact. energy: -0.505 local terms energy: -339.722198 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -50.197 tors. eta vs tors. theta energy: -94.051 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1052.955669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.955669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.951670 (E_RNA) where: Base-Base interactions energy: -715.860 where: short stacking energy: -295.857 Base-Backbone interact. energy: -1.699 local terms energy: -338.393275 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -83.665 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -979.152855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.152855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.358929 (E_RNA) where: Base-Base interactions energy: -643.192 where: short stacking energy: -273.031 Base-Backbone interact. energy: -0.961 local terms energy: -338.206124 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -78.546 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -85.286 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -990.814163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.814163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.715927 (E_RNA) where: Base-Base interactions energy: -700.326 where: short stacking energy: -272.645 Base-Backbone interact. energy: -2.023 local terms energy: -293.366936 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -915.636712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.636712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.939562 (E_RNA) where: Base-Base interactions energy: -647.473 where: short stacking energy: -285.944 Base-Backbone interact. energy: -1.399 local terms energy: -270.067548 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1311.097563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.097563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.936152 (E_RNA) where: Base-Base interactions energy: -892.265 where: short stacking energy: -410.641 Base-Backbone interact. energy: -1.676 local terms energy: -420.995597 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -76.914 flat angles C4'-P-C4' energy: -88.385 flat angles P-C4'-P energy: -64.599 tors. eta vs tors. theta energy: -123.735 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1252.461272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.461272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.462942 (E_RNA) where: Base-Base interactions energy: -873.556 where: short stacking energy: -376.746 Base-Backbone interact. energy: -0.240 local terms energy: -382.667242 where: bonds (distance) C4'-P energy: -67.972 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -82.899 flat angles P-C4'-P energy: -57.943 tors. eta vs tors. theta energy: -113.589 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1217.411885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.411885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.375298 (E_RNA) where: Base-Base interactions energy: -828.982 where: short stacking energy: -362.923 Base-Backbone interact. energy: -0.702 local terms energy: -398.691340 where: bonds (distance) C4'-P energy: -77.186 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -78.982 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -107.549 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1183.749532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.749532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.469061 (E_RNA) where: Base-Base interactions energy: -793.871 where: short stacking energy: -325.948 Base-Backbone interact. energy: -0.984 local terms energy: -395.613843 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -71.487 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -58.022 tors. eta vs tors. theta energy: -110.755 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1106.586951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.586951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.122195 (E_RNA) where: Base-Base interactions energy: -740.868 where: short stacking energy: -324.140 Base-Backbone interact. energy: -1.390 local terms energy: -369.864694 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -84.497 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -103.050 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1109.506505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.506505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.448621 (E_RNA) where: Base-Base interactions energy: -754.004 where: short stacking energy: -319.091 Base-Backbone interact. energy: -1.135 local terms energy: -358.309633 where: bonds (distance) C4'-P energy: -73.595 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -102.872 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1043.122865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.122865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.791257 (E_RNA) where: Base-Base interactions energy: -716.478 where: short stacking energy: -295.034 Base-Backbone interact. energy: -1.008 local terms energy: -330.305172 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -67.417 flat angles C4'-P-C4' energy: -68.845 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -94.987 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -991.213292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.213292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.294470 (E_RNA) where: Base-Base interactions energy: -670.252 where: short stacking energy: -270.342 Base-Backbone interact. energy: -2.225 local terms energy: -324.817207 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -76.875 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -923.010326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.010326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.211650 (E_RNA) where: Base-Base interactions energy: -626.783 where: short stacking energy: -246.957 Base-Backbone interact. energy: -1.985 local terms energy: -295.444131 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -885.111747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.111747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.073973 (E_RNA) where: Base-Base interactions energy: -605.044 where: short stacking energy: -243.707 Base-Backbone interact. energy: 0.753 local terms energy: -285.782610 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1307.397915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.397915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.088823 (E_RNA) where: Base-Base interactions energy: -901.333 where: short stacking energy: -414.543 Base-Backbone interact. energy: -1.512 local terms energy: -409.243688 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -81.343 flat angles C4'-P-C4' energy: -82.893 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -121.673 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1268.180251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.180251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.081215 (E_RNA) where: Base-Base interactions energy: -866.802 where: short stacking energy: -384.269 Base-Backbone interact. energy: -1.614 local terms energy: -404.664842 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -80.649 flat angles P-C4'-P energy: -62.200 tors. eta vs tors. theta energy: -119.452 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1213.607530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.607530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.658889 (E_RNA) where: Base-Base interactions energy: -840.543 where: short stacking energy: -368.695 Base-Backbone interact. energy: -1.820 local terms energy: -379.295190 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -83.479 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -105.413 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1177.181398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.181398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.764632 (E_RNA) where: Base-Base interactions energy: -812.229 where: short stacking energy: -352.010 Base-Backbone interact. energy: 0.156 local terms energy: -373.691032 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -109.120 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1133.568562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.568562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.944226 (E_RNA) where: Base-Base interactions energy: -782.851 where: short stacking energy: -342.192 Base-Backbone interact. energy: -2.761 local terms energy: -353.332358 where: bonds (distance) C4'-P energy: -72.121 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -72.239 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -103.213 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1120.750640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.750640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.532885 (E_RNA) where: Base-Base interactions energy: -777.841 where: short stacking energy: -342.053 Base-Backbone interact. energy: 1.799 local terms energy: -347.490485 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -67.434 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -99.703 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1010.818919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.818919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.796658 (E_RNA) where: Base-Base interactions energy: -694.363 where: short stacking energy: -293.979 Base-Backbone interact. energy: -1.351 local terms energy: -319.082384 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -70.666 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -85.100 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -987.428953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.428953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.389500 (E_RNA) where: Base-Base interactions energy: -676.258 where: short stacking energy: -282.003 Base-Backbone interact. energy: 0.009 local terms energy: -313.140683 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -90.656 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -924.326035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.326035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.009406 (E_RNA) where: Base-Base interactions energy: -638.034 where: short stacking energy: -274.291 Base-Backbone interact. energy: 0.012 local terms energy: -287.987263 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -71.485 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -884.736951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.736951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.931342 (E_RNA) where: Base-Base interactions energy: -600.209 where: short stacking energy: -243.839 Base-Backbone interact. energy: -0.662 local terms energy: -287.060324 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1320.692139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.692139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.441943 (E_RNA) where: Base-Base interactions energy: -892.321 where: short stacking energy: -408.686 Base-Backbone interact. energy: -0.936 local terms energy: -432.184653 where: bonds (distance) C4'-P energy: -73.910 bonds (distance) P-C4' energy: -84.205 flat angles C4'-P-C4' energy: -88.548 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -127.733 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1268.548643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.548643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.975966 (E_RNA) where: Base-Base interactions energy: -856.020 where: short stacking energy: -371.189 Base-Backbone interact. energy: 0.071 local terms energy: -418.026838 where: bonds (distance) C4'-P energy: -76.117 bonds (distance) P-C4' energy: -76.871 flat angles C4'-P-C4' energy: -87.417 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -116.198 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1203.208575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.208575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.164653 (E_RNA) where: Base-Base interactions energy: -824.260 where: short stacking energy: -354.187 Base-Backbone interact. energy: 0.854 local terms energy: -390.758309 where: bonds (distance) C4'-P energy: -72.428 bonds (distance) P-C4' energy: -65.480 flat angles C4'-P-C4' energy: -80.749 flat angles P-C4'-P energy: -69.887 tors. eta vs tors. theta energy: -102.214 Dist. restrs. and SS energy: 10.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1173.252123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.252123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.893695 (E_RNA) where: Base-Base interactions energy: -811.265 where: short stacking energy: -344.167 Base-Backbone interact. energy: -0.161 local terms energy: -372.468548 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -76.326 flat angles C4'-P-C4' energy: -71.124 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -102.373 Dist. restrs. and SS energy: 10.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1135.163719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.163719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.702316 (E_RNA) where: Base-Base interactions energy: -770.577 where: short stacking energy: -332.710 Base-Backbone interact. energy: -0.734 local terms energy: -366.391052 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -84.630 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -102.018 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1126.997225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.997225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.903736 (E_RNA) where: Base-Base interactions energy: -767.000 where: short stacking energy: -344.799 Base-Backbone interact. energy: 1.238 local terms energy: -364.141701 where: bonds (distance) C4'-P energy: -66.365 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -102.763 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1046.717127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.717127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.785471 (E_RNA) where: Base-Base interactions energy: -706.797 where: short stacking energy: -307.209 Base-Backbone interact. energy: -1.738 local terms energy: -344.250383 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -82.439 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -98.440 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -970.429751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.429751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.210774 (E_RNA) where: Base-Base interactions energy: -673.297 where: short stacking energy: -278.404 Base-Backbone interact. energy: -0.954 local terms energy: -302.960483 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -77.230 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -884.487403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.487403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.777734 (E_RNA) where: Base-Base interactions energy: -605.078 where: short stacking energy: -257.309 Base-Backbone interact. energy: -0.472 local terms energy: -283.227227 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -877.452090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.452090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.106586 (E_RNA) where: Base-Base interactions energy: -597.878 where: short stacking energy: -242.485 Base-Backbone interact. energy: 5.261 local terms energy: -286.489840 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1292.186936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.186936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.487483 (E_RNA) where: Base-Base interactions energy: -873.462 where: short stacking energy: -383.617 Base-Backbone interact. energy: -0.858 local terms energy: -421.167574 where: bonds (distance) C4'-P energy: -81.990 bonds (distance) P-C4' energy: -74.928 flat angles C4'-P-C4' energy: -89.388 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -119.544 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1267.503923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.503923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.843751 (E_RNA) where: Base-Base interactions energy: -854.829 where: short stacking energy: -389.616 Base-Backbone interact. energy: 1.875 local terms energy: -418.889673 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -78.849 flat angles C4'-P-C4' energy: -89.254 flat angles P-C4'-P energy: -60.262 tors. eta vs tors. theta energy: -120.629 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1211.714515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.714515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.177939 (E_RNA) where: Base-Base interactions energy: -835.679 where: short stacking energy: -353.170 Base-Backbone interact. energy: 0.780 local terms energy: -387.279147 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -65.251 flat angles C4'-P-C4' energy: -86.370 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -105.542 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1171.320041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.320041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.498430 (E_RNA) where: Base-Base interactions energy: -774.689 where: short stacking energy: -335.775 Base-Backbone interact. energy: -0.513 local terms energy: -404.296219 where: bonds (distance) C4'-P energy: -81.348 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -81.308 flat angles P-C4'-P energy: -63.404 tors. eta vs tors. theta energy: -109.372 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1141.094813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.094813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.160956 (E_RNA) where: Base-Base interactions energy: -781.093 where: short stacking energy: -353.324 Base-Backbone interact. energy: -0.021 local terms energy: -363.046898 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -69.879 flat angles C4'-P-C4' energy: -76.995 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -107.052 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1103.229680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.229680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.602428 (E_RNA) where: Base-Base interactions energy: -782.671 where: short stacking energy: -329.125 Base-Backbone interact. energy: 3.204 local terms energy: -327.135844 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -80.788 flat angles P-C4'-P energy: -45.966 tors. eta vs tors. theta energy: -94.387 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1050.395679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.395679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.618029 (E_RNA) where: Base-Base interactions energy: -723.863 where: short stacking energy: -309.525 Base-Backbone interact. energy: -1.659 local terms energy: -329.096469 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -51.854 tors. eta vs tors. theta energy: -85.131 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -967.901273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.901273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.690684 (E_RNA) where: Base-Base interactions energy: -647.187 where: short stacking energy: -295.008 Base-Backbone interact. energy: -0.537 local terms energy: -321.966721 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -933.667871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.667871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.620464 (E_RNA) where: Base-Base interactions energy: -625.010 where: short stacking energy: -264.813 Base-Backbone interact. energy: -0.172 local terms energy: -310.438528 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -72.063 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -70.357 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -902.836589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.951567 (E_RNA) where: Base-Base interactions energy: -622.518 where: short stacking energy: -238.488 Base-Backbone interact. energy: -0.769 local terms energy: -280.664761 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1308.163009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.163009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.276382 (E_RNA) where: Base-Base interactions energy: -880.198 where: short stacking energy: -388.788 Base-Backbone interact. energy: 0.913 local terms energy: -431.990831 where: bonds (distance) C4'-P energy: -71.153 bonds (distance) P-C4' energy: -82.416 flat angles C4'-P-C4' energy: -89.465 flat angles P-C4'-P energy: -63.153 tors. eta vs tors. theta energy: -125.803 Dist. restrs. and SS energy: 3.113 (S_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: 165 Temperature: 0.950000 Total energy: -1268.609419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.609419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.398852 (E_RNA) where: Base-Base interactions energy: -869.952 where: short stacking energy: -390.453 Base-Backbone interact. energy: -0.419 local terms energy: -401.027652 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -75.998 flat angles C4'-P-C4' energy: -81.943 flat angles P-C4'-P energy: -60.696 tors. eta vs tors. theta energy: -118.773 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1201.878259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.878259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.557492 (E_RNA) where: Base-Base interactions energy: -813.060 where: short stacking energy: -353.967 Base-Backbone interact. energy: -0.883 local terms energy: -396.614840 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -81.848 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -118.473 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1179.278106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.278106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.254913 (E_RNA) where: Base-Base interactions energy: -793.453 where: short stacking energy: -363.707 Base-Backbone interact. energy: -0.815 local terms energy: -394.986908 where: bonds (distance) C4'-P energy: -75.723 bonds (distance) P-C4' energy: -76.214 flat angles C4'-P-C4' energy: -77.763 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -111.302 Dist. restrs. and SS energy: 9.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1139.607335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.607335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.053152 (E_RNA) where: Base-Base interactions energy: -769.482 where: short stacking energy: -348.844 Base-Backbone interact. energy: -0.259 local terms energy: -373.312119 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -76.032 flat angles C4'-P-C4' energy: -74.161 flat angles P-C4'-P energy: -57.061 tors. eta vs tors. theta energy: -97.183 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1136.322348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.322348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.054786 (E_RNA) where: Base-Base interactions energy: -766.383 where: short stacking energy: -336.108 Base-Backbone interact. energy: -1.204 local terms energy: -372.467014 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -74.543 flat angles C4'-P-C4' energy: -81.801 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -109.419 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1043.404030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.404030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.635962 (E_RNA) where: Base-Base interactions energy: -702.633 where: short stacking energy: -308.692 Base-Backbone interact. energy: -0.554 local terms energy: -344.449471 where: bonds (distance) C4'-P energy: -71.714 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -79.075 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -91.871 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -978.326995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.326995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.333820 (E_RNA) where: Base-Base interactions energy: -656.952 where: short stacking energy: -279.598 Base-Backbone interact. energy: 0.855 local terms energy: -325.237318 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -947.324489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.324489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.748719 (E_RNA) where: Base-Base interactions energy: -632.867 where: short stacking energy: -262.569 Base-Backbone interact. energy: -1.188 local terms energy: -315.694231 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -77.410 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -870.633930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.633930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.597528 (E_RNA) where: Base-Base interactions energy: -587.227 where: short stacking energy: -241.189 Base-Backbone interact. energy: 0.492 local terms energy: -289.863157 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -66.961 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1334.680735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.680735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.029227 (E_RNA) where: Base-Base interactions energy: -914.323 where: short stacking energy: -404.512 Base-Backbone interact. energy: -1.680 local terms energy: -423.026346 where: bonds (distance) C4'-P energy: -73.645 bonds (distance) P-C4' energy: -78.967 flat angles C4'-P-C4' energy: -87.219 flat angles P-C4'-P energy: -63.431 tors. eta vs tors. theta energy: -119.764 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1279.861461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.861461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.053012 (E_RNA) where: Base-Base interactions energy: -874.964 where: short stacking energy: -395.842 Base-Backbone interact. energy: 1.392 local terms energy: -409.480252 where: bonds (distance) C4'-P energy: -77.286 bonds (distance) P-C4' energy: -65.712 flat angles C4'-P-C4' energy: -82.136 flat angles P-C4'-P energy: -63.860 tors. eta vs tors. theta energy: -120.486 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1247.117013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.117013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.298567 (E_RNA) where: Base-Base interactions energy: -847.201 where: short stacking energy: -368.288 Base-Backbone interact. energy: -2.855 local terms energy: -406.243391 where: bonds (distance) C4'-P energy: -77.278 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -80.754 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -114.971 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1156.272390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.272390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.255848 (E_RNA) where: Base-Base interactions energy: -794.935 where: short stacking energy: -343.180 Base-Backbone interact. energy: -1.582 local terms energy: -368.739320 where: bonds (distance) C4'-P energy: -71.104 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -53.338 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1128.585896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.585896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.765437 (E_RNA) where: Base-Base interactions energy: -767.302 where: short stacking energy: -341.559 Base-Backbone interact. energy: 0.395 local terms energy: -364.858629 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -82.284 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -112.041 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1111.870973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.870973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.757369 (E_RNA) where: Base-Base interactions energy: -761.953 where: short stacking energy: -323.503 Base-Backbone interact. energy: -1.322 local terms energy: -352.483043 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -70.680 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -105.739 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -997.351733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.351733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.853601 (E_RNA) where: Base-Base interactions energy: -680.832 where: short stacking energy: -296.456 Base-Backbone interact. energy: 0.846 local terms energy: -318.868325 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -88.608 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -986.831740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.831740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.115177 (E_RNA) where: Base-Base interactions energy: -680.848 where: short stacking energy: -280.486 Base-Backbone interact. energy: -1.085 local terms energy: -309.181816 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -66.631 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -87.306 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -917.583806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.583806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.355462 (E_RNA) where: Base-Base interactions energy: -598.247 where: short stacking energy: -263.110 Base-Backbone interact. energy: 0.540 local terms energy: -322.647766 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -910.659726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.659726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.977656 (E_RNA) where: Base-Base interactions energy: -620.048 where: short stacking energy: -273.455 Base-Backbone interact. energy: 1.706 local terms energy: -294.635540 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -85.561 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1320.638494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.638494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.271817 (E_RNA) where: Base-Base interactions energy: -903.173 where: short stacking energy: -406.644 Base-Backbone interact. energy: -1.161 local terms energy: -419.937781 where: bonds (distance) C4'-P energy: -74.129 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -87.494 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -124.361 Dist. restrs. and SS energy: 3.633 (S_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: 167 Temperature: 0.950000 Total energy: -1271.745989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.745989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.718838 (E_RNA) where: Base-Base interactions energy: -875.312 where: short stacking energy: -387.358 Base-Backbone interact. energy: -0.917 local terms energy: -404.489632 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -71.196 flat angles C4'-P-C4' energy: -83.911 flat angles P-C4'-P energy: -63.938 tors. eta vs tors. theta energy: -123.223 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1226.273213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.273213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.727295 (E_RNA) where: Base-Base interactions energy: -841.775 where: short stacking energy: -373.203 Base-Backbone interact. energy: -0.764 local terms energy: -388.188079 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -67.460 flat angles C4'-P-C4' energy: -87.933 flat angles P-C4'-P energy: -51.152 tors. eta vs tors. theta energy: -114.449 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1164.965720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.965720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.806513 (E_RNA) where: Base-Base interactions energy: -812.312 where: short stacking energy: -337.661 Base-Backbone interact. energy: 1.535 local terms energy: -358.029067 where: bonds (distance) C4'-P energy: -74.062 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -78.345 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -108.288 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1131.331124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.331124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.021989 (E_RNA) where: Base-Base interactions energy: -798.559 where: short stacking energy: -345.474 Base-Backbone interact. energy: -0.891 local terms energy: -339.572025 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -66.464 flat angles C4'-P-C4' energy: -75.122 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -100.832 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1122.204978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.204978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.411466 (E_RNA) where: Base-Base interactions energy: -759.358 where: short stacking energy: -326.907 Base-Backbone interact. energy: -1.597 local terms energy: -366.456281 where: bonds (distance) C4'-P energy: -67.853 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -73.850 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -99.138 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -992.670442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.670442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.221528 (E_RNA) where: Base-Base interactions energy: -662.038 where: short stacking energy: -305.614 Base-Backbone interact. energy: 0.718 local terms energy: -333.901617 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -994.488523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.488523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.679626 (E_RNA) where: Base-Base interactions energy: -661.478 where: short stacking energy: -288.058 Base-Backbone interact. energy: 0.325 local terms energy: -334.526662 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -73.052 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -83.765 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -897.774170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.774170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.140283 (E_RNA) where: Base-Base interactions energy: -641.750 where: short stacking energy: -280.645 Base-Backbone interact. energy: 5.687 local terms energy: -263.076859 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -896.161902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.161902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.831492 (E_RNA) where: Base-Base interactions energy: -605.500 where: short stacking energy: -240.478 Base-Backbone interact. energy: -0.279 local terms energy: -295.053212 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1306.727475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.727475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.427567 (E_RNA) where: Base-Base interactions energy: -905.570 where: short stacking energy: -406.080 Base-Backbone interact. energy: -0.096 local terms energy: -405.761473 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -90.841 flat angles P-C4'-P energy: -62.756 tors. eta vs tors. theta energy: -120.760 Dist. restrs. and SS energy: 4.700 (S_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: 168 Temperature: 0.950000 Total energy: -1239.967487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.967487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.263790 (E_RNA) where: Base-Base interactions energy: -856.155 where: short stacking energy: -384.408 Base-Backbone interact. energy: -0.574 local terms energy: -395.534504 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -56.072 tors. eta vs tors. theta energy: -112.971 Dist. restrs. and SS energy: 12.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1240.000114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.978567 (E_RNA) where: Base-Base interactions energy: -842.275 where: short stacking energy: -386.548 Base-Backbone interact. energy: -0.692 local terms energy: -401.011712 where: bonds (distance) C4'-P energy: -68.636 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -80.776 flat angles P-C4'-P energy: -63.971 tors. eta vs tors. theta energy: -115.789 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1144.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.600554 (E_RNA) where: Base-Base interactions energy: -796.117 where: short stacking energy: -324.730 Base-Backbone interact. energy: -1.341 local terms energy: -350.142891 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -101.860 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1133.980577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.980577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.166030 (E_RNA) where: Base-Base interactions energy: -777.206 where: short stacking energy: -342.800 Base-Backbone interact. energy: -0.010 local terms energy: -359.950161 where: bonds (distance) C4'-P energy: -71.739 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -97.867 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1077.276113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.276113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.440768 (E_RNA) where: Base-Base interactions energy: -745.043 where: short stacking energy: -331.426 Base-Backbone interact. energy: -0.282 local terms energy: -340.115676 where: bonds (distance) C4'-P energy: -64.858 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -99.911 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -989.740944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.740944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.518038 (E_RNA) where: Base-Base interactions energy: -668.428 where: short stacking energy: -291.881 Base-Backbone interact. energy: 2.420 local terms energy: -325.510182 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -74.022 flat angles C4'-P-C4' energy: -66.908 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -76.385 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -983.630591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.630591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.776714 (E_RNA) where: Base-Base interactions energy: -666.847 where: short stacking energy: -270.147 Base-Backbone interact. energy: -1.266 local terms energy: -321.663954 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -68.247 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -886.792665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.792665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.626922 (E_RNA) where: Base-Base interactions energy: -604.493 where: short stacking energy: -247.337 Base-Backbone interact. energy: 0.201 local terms energy: -285.335135 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -854.011955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.011955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.546460 (E_RNA) where: Base-Base interactions energy: -577.021 where: short stacking energy: -233.783 Base-Backbone interact. energy: 3.529 local terms energy: -283.055129 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1314.721237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.721237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.296952 (E_RNA) where: Base-Base interactions energy: -901.310 where: short stacking energy: -390.682 Base-Backbone interact. energy: -1.309 local terms energy: -416.678641 where: bonds (distance) C4'-P energy: -68.642 bonds (distance) P-C4' energy: -83.182 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -60.449 tors. eta vs tors. theta energy: -121.445 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1249.394420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.394420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.985477 (E_RNA) where: Base-Base interactions energy: -860.991 where: short stacking energy: -376.961 Base-Backbone interact. energy: -1.101 local terms energy: -395.893045 where: bonds (distance) C4'-P energy: -72.745 bonds (distance) P-C4' energy: -70.229 flat angles C4'-P-C4' energy: -85.471 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -118.624 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1191.183515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.183515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.188944 (E_RNA) where: Base-Base interactions energy: -825.849 where: short stacking energy: -375.879 Base-Backbone interact. energy: -1.549 local terms energy: -368.790770 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -73.934 flat angles C4'-P-C4' energy: -83.259 flat angles P-C4'-P energy: -49.933 tors. eta vs tors. theta energy: -107.467 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1166.425958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.425958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.263652 (E_RNA) where: Base-Base interactions energy: -781.323 where: short stacking energy: -361.984 Base-Backbone interact. energy: -1.587 local terms energy: -387.354123 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -81.997 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -111.952 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1100.264180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.264180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.798071 (E_RNA) where: Base-Base interactions energy: -740.981 where: short stacking energy: -325.378 Base-Backbone interact. energy: -0.416 local terms energy: -363.401566 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -78.888 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -101.960 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1108.814207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.814207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.032433 (E_RNA) where: Base-Base interactions energy: -750.923 where: short stacking energy: -330.452 Base-Backbone interact. energy: 0.995 local terms energy: -368.104613 where: bonds (distance) C4'-P energy: -64.499 bonds (distance) P-C4' energy: -70.143 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -53.436 tors. eta vs tors. theta energy: -109.437 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1012.236595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.236595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.238492 (E_RNA) where: Base-Base interactions energy: -686.575 where: short stacking energy: -292.808 Base-Backbone interact. energy: 0.005 local terms energy: -326.668079 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -88.434 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1014.351058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.351058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.022353 (E_RNA) where: Base-Base interactions energy: -701.668 where: short stacking energy: -302.544 Base-Backbone interact. energy: 0.687 local terms energy: -317.040791 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -67.919 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -86.730 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -941.262545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.262545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.393214 (E_RNA) where: Base-Base interactions energy: -637.532 where: short stacking energy: -260.315 Base-Backbone interact. energy: -0.695 local terms energy: -305.166599 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -881.528752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.528752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.935254 (E_RNA) where: Base-Base interactions energy: -610.477 where: short stacking energy: -248.823 Base-Backbone interact. energy: 0.688 local terms energy: -275.145500 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1323.743967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.743967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.489553 (E_RNA) where: Base-Base interactions energy: -901.352 where: short stacking energy: -405.426 Base-Backbone interact. energy: 0.589 local terms energy: -427.727043 where: bonds (distance) C4'-P energy: -76.189 bonds (distance) P-C4' energy: -73.389 flat angles C4'-P-C4' energy: -87.021 flat angles P-C4'-P energy: -63.044 tors. eta vs tors. theta energy: -128.084 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1269.239948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.239948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.712082 (E_RNA) where: Base-Base interactions energy: -859.637 where: short stacking energy: -393.648 Base-Backbone interact. energy: 2.446 local terms energy: -422.521895 where: bonds (distance) C4'-P energy: -74.106 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -88.571 flat angles P-C4'-P energy: -63.023 tors. eta vs tors. theta energy: -121.280 Dist. restrs. and SS energy: 10.472 (S_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: 170 Temperature: 1.000000 Total energy: -1239.520816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.520816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.589432 (E_RNA) where: Base-Base interactions energy: -842.275 where: short stacking energy: -374.893 Base-Backbone interact. energy: -1.261 local terms energy: -401.053451 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -76.319 flat angles C4'-P-C4' energy: -79.730 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -122.911 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1172.289374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.289374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.658139 (E_RNA) where: Base-Base interactions energy: -808.551 where: short stacking energy: -340.420 Base-Backbone interact. energy: -0.982 local terms energy: -367.125626 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -66.943 flat angles C4'-P-C4' energy: -81.665 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -104.875 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1096.322885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.322885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.343544 (E_RNA) where: Base-Base interactions energy: -752.736 where: short stacking energy: -310.548 Base-Backbone interact. energy: 2.614 local terms energy: -350.222062 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -74.167 flat angles C4'-P-C4' energy: -69.783 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -86.766 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1105.272865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.272865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.972129 (E_RNA) where: Base-Base interactions energy: -764.778 where: short stacking energy: -334.142 Base-Backbone interact. energy: 0.035 local terms energy: -350.228975 where: bonds (distance) C4'-P energy: -66.644 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -102.477 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1005.834965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.834965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.381684 (E_RNA) where: Base-Base interactions energy: -684.363 where: short stacking energy: -282.351 Base-Backbone interact. energy: 0.495 local terms energy: -323.513322 where: bonds (distance) C4'-P energy: -72.599 bonds (distance) P-C4' energy: -75.587 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -957.997491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.997491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.499022 (E_RNA) where: Base-Base interactions energy: -658.049 where: short stacking energy: -264.770 Base-Backbone interact. energy: -0.964 local terms energy: -305.485605 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -77.105 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -887.832833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.832833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.712311 (E_RNA) where: Base-Base interactions energy: -608.199 where: short stacking energy: -261.890 Base-Backbone interact. energy: -1.061 local terms energy: -282.452530 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 3.879 (S_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: 170 Temperature: 1.350000 Total energy: -885.234637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.234637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.957458 (E_RNA) where: Base-Base interactions energy: -596.927 where: short stacking energy: -242.507 Base-Backbone interact. energy: 1.302 local terms energy: -295.332739 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1312.734595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.734595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.131717 (E_RNA) where: Base-Base interactions energy: -898.353 where: short stacking energy: -390.246 Base-Backbone interact. energy: -1.276 local terms energy: -418.502248 where: bonds (distance) C4'-P energy: -74.576 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -89.286 flat angles P-C4'-P energy: -57.587 tors. eta vs tors. theta energy: -118.641 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1245.313247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.313247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.017071 (E_RNA) where: Base-Base interactions energy: -841.055 where: short stacking energy: -355.124 Base-Backbone interact. energy: -0.233 local terms energy: -411.728703 where: bonds (distance) C4'-P energy: -70.916 bonds (distance) P-C4' energy: -80.924 flat angles C4'-P-C4' energy: -85.689 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -115.090 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1216.385125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.385125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.615514 (E_RNA) where: Base-Base interactions energy: -840.881 where: short stacking energy: -387.760 Base-Backbone interact. energy: -0.557 local terms energy: -380.177246 where: bonds (distance) C4'-P energy: -71.177 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -56.445 tors. eta vs tors. theta energy: -114.379 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1196.298407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.298407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.772289 (E_RNA) where: Base-Base interactions energy: -813.665 where: short stacking energy: -366.594 Base-Backbone interact. energy: -0.991 local terms energy: -386.116666 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -82.482 flat angles C4'-P-C4' energy: -82.343 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -110.501 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1140.293238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.293238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.801793 (E_RNA) where: Base-Base interactions energy: -756.693 where: short stacking energy: -351.552 Base-Backbone interact. energy: -1.194 local terms energy: -385.914589 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -81.470 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -116.276 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1062.712046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.712046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.375179 (E_RNA) where: Base-Base interactions energy: -719.240 where: short stacking energy: -297.931 Base-Backbone interact. energy: -1.131 local terms energy: -352.004735 where: bonds (distance) C4'-P energy: -74.062 bonds (distance) P-C4' energy: -67.260 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -94.695 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -998.970669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.970669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.168264 (E_RNA) where: Base-Base interactions energy: -663.549 where: short stacking energy: -297.850 Base-Backbone interact. energy: -1.457 local terms energy: -336.162272 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -72.753 flat angles C4'-P-C4' energy: -74.656 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -84.376 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -946.308083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.848119 (E_RNA) where: Base-Base interactions energy: -649.177 where: short stacking energy: -280.345 Base-Backbone interact. energy: -1.906 local terms energy: -296.765180 where: bonds (distance) C4'-P energy: -61.098 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -915.144279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.144279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.642142 (E_RNA) where: Base-Base interactions energy: -631.365 where: short stacking energy: -271.911 Base-Backbone interact. energy: -0.726 local terms energy: -286.551219 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -861.129938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.129938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.002878 (E_RNA) where: Base-Base interactions energy: -595.700 where: short stacking energy: -252.722 Base-Backbone interact. energy: 3.850 local terms energy: -275.152655 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1301.439387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.439387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.791217 (E_RNA) where: Base-Base interactions energy: -898.863 where: short stacking energy: -397.258 Base-Backbone interact. energy: -1.562 local terms energy: -405.365788 where: bonds (distance) C4'-P energy: -71.221 bonds (distance) P-C4' energy: -79.554 flat angles C4'-P-C4' energy: -80.498 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -123.203 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1244.525042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.525042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.933930 (E_RNA) where: Base-Base interactions energy: -861.785 where: short stacking energy: -360.058 Base-Backbone interact. energy: -0.603 local terms energy: -391.545543 where: bonds (distance) C4'-P energy: -75.868 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -83.608 flat angles P-C4'-P energy: -57.594 tors. eta vs tors. theta energy: -112.405 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1250.220528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.220528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.835017 (E_RNA) where: Base-Base interactions energy: -865.640 where: short stacking energy: -399.510 Base-Backbone interact. energy: -0.576 local terms energy: -388.619318 where: bonds (distance) C4'-P energy: -63.927 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -61.944 tors. eta vs tors. theta energy: -119.924 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1159.065326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.065326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.455676 (E_RNA) where: Base-Base interactions energy: -773.946 where: short stacking energy: -338.368 Base-Backbone interact. energy: -0.264 local terms energy: -389.245699 where: bonds (distance) C4'-P energy: -73.309 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -62.276 tors. eta vs tors. theta energy: -106.256 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1149.146207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.146207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.913384 (E_RNA) where: Base-Base interactions energy: -771.512 where: short stacking energy: -340.169 Base-Backbone interact. energy: -1.153 local terms energy: -380.248356 where: bonds (distance) C4'-P energy: -65.119 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -83.714 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -106.086 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1076.510774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.510774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.431198 (E_RNA) where: Base-Base interactions energy: -751.178 where: short stacking energy: -305.893 Base-Backbone interact. energy: 1.624 local terms energy: -330.876894 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -84.726 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1023.409801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.409801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.575850 (E_RNA) where: Base-Base interactions energy: -680.042 where: short stacking energy: -306.413 Base-Backbone interact. energy: 1.367 local terms energy: -346.901025 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -92.841 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -929.863371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.863371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.347792 (E_RNA) where: Base-Base interactions energy: -638.551 where: short stacking energy: -269.844 Base-Backbone interact. energy: -0.605 local terms energy: -295.191465 where: bonds (distance) C4'-P energy: -66.437 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -66.742 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -893.163102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.163102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.232828 (E_RNA) where: Base-Base interactions energy: -599.796 where: short stacking energy: -263.696 Base-Backbone interact. energy: -1.655 local terms energy: -293.781876 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -70.340 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -872.556364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.556364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.541216 (E_RNA) where: Base-Base interactions energy: -585.701 where: short stacking energy: -229.484 Base-Backbone interact. energy: -1.527 local terms energy: -289.312677 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -74.602 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1315.834219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.834219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.539374 (E_RNA) where: Base-Base interactions energy: -902.295 where: short stacking energy: -404.286 Base-Backbone interact. energy: 0.254 local terms energy: -417.497917 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -76.089 flat angles C4'-P-C4' energy: -85.556 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -126.164 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1235.207936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.207936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.274655 (E_RNA) where: Base-Base interactions energy: -843.178 where: short stacking energy: -377.957 Base-Backbone interact. energy: -0.015 local terms energy: -401.082354 where: bonds (distance) C4'-P energy: -68.445 bonds (distance) P-C4' energy: -79.146 flat angles C4'-P-C4' energy: -84.477 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -113.574 Dist. restrs. and SS energy: 9.067 (S_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: 173 Temperature: 1.000000 Total energy: -1229.448538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.448538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.246758 (E_RNA) where: Base-Base interactions energy: -842.162 where: short stacking energy: -388.096 Base-Backbone interact. energy: -2.688 local terms energy: -389.397073 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -71.048 flat angles C4'-P-C4' energy: -80.281 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -122.200 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1163.357318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.357318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.843262 (E_RNA) where: Base-Base interactions energy: -793.395 where: short stacking energy: -334.069 Base-Backbone interact. energy: 1.048 local terms energy: -374.495787 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -79.275 flat angles P-C4'-P energy: -53.141 tors. eta vs tors. theta energy: -110.393 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1150.869549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.869549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.469882 (E_RNA) where: Base-Base interactions energy: -774.705 where: short stacking energy: -331.559 Base-Backbone interact. energy: 1.318 local terms energy: -383.083094 where: bonds (distance) C4'-P energy: -73.262 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -78.460 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -104.770 Dist. restrs. and SS energy: 5.600 (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: 173 Temperature: 1.150000 Total energy: -1061.890946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.890946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.790341 (E_RNA) where: Base-Base interactions energy: -742.343 where: short stacking energy: -311.325 Base-Backbone interact. energy: 0.355 local terms energy: -323.802135 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -92.069 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1026.022630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.022630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.091199 (E_RNA) where: Base-Base interactions energy: -694.515 where: short stacking energy: -297.104 Base-Backbone interact. energy: -0.957 local terms energy: -331.619620 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -90.568 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -955.693274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.693274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.869078 (E_RNA) where: Base-Base interactions energy: -650.049 where: short stacking energy: -279.677 Base-Backbone interact. energy: 2.418 local terms energy: -310.237957 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -877.415428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.415428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.075597 (E_RNA) where: Base-Base interactions energy: -576.682 where: short stacking energy: -243.399 Base-Backbone interact. energy: -1.365 local terms energy: -301.028600 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -71.579 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -891.197457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.197457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.941055 (E_RNA) where: Base-Base interactions energy: -620.566 where: short stacking energy: -264.460 Base-Backbone interact. energy: 2.923 local terms energy: -275.297581 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1331.949278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.949278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.328348 (E_RNA) where: Base-Base interactions energy: -911.527 where: short stacking energy: -420.687 Base-Backbone interact. energy: -0.959 local terms energy: -423.842119 where: bonds (distance) C4'-P energy: -69.881 bonds (distance) P-C4' energy: -73.065 flat angles C4'-P-C4' energy: -85.611 flat angles P-C4'-P energy: -68.056 tors. eta vs tors. theta energy: -127.229 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1257.418241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.418241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.424708 (E_RNA) where: Base-Base interactions energy: -858.379 where: short stacking energy: -376.209 Base-Backbone interact. energy: -0.287 local terms energy: -406.758596 where: bonds (distance) C4'-P energy: -74.102 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -83.264 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -116.026 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1210.857690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.857690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.988320 (E_RNA) where: Base-Base interactions energy: -837.609 where: short stacking energy: -385.465 Base-Backbone interact. energy: 0.440 local terms energy: -378.819267 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -76.045 flat angles P-C4'-P energy: -58.026 tors. eta vs tors. theta energy: -114.196 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1186.080116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.080116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.025710 (E_RNA) where: Base-Base interactions energy: -804.496 where: short stacking energy: -357.488 Base-Backbone interact. energy: -1.062 local terms energy: -384.467882 where: bonds (distance) C4'-P energy: -72.878 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -109.641 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1138.463448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.463448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.418564 (E_RNA) where: Base-Base interactions energy: -758.397 where: short stacking energy: -345.751 Base-Backbone interact. energy: -0.572 local terms energy: -384.449284 where: bonds (distance) C4'-P energy: -73.368 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -82.569 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -101.570 Dist. restrs. and SS energy: 4.955 (S_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: 174 Temperature: 1.150000 Total energy: -1076.758386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.758386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.249027 (E_RNA) where: Base-Base interactions energy: -729.889 where: short stacking energy: -313.751 Base-Backbone interact. energy: -1.598 local terms energy: -349.762559 where: bonds (distance) C4'-P energy: -67.394 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -76.896 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -93.188 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1049.313465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.313465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.181304 (E_RNA) where: Base-Base interactions energy: -715.300 where: short stacking energy: -312.878 Base-Backbone interact. energy: -0.477 local terms energy: -337.404999 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -102.810 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -934.489898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.489898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.435312 (E_RNA) where: Base-Base interactions energy: -635.844 where: short stacking energy: -283.759 Base-Backbone interact. energy: 4.195 local terms energy: -312.786321 where: bonds (distance) C4'-P energy: -66.181 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -80.025 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -913.244711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.244711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.492167 (E_RNA) where: Base-Base interactions energy: -605.559 where: short stacking energy: -261.463 Base-Backbone interact. energy: -1.047 local terms energy: -307.886336 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -70.228 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -871.535855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.535855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.028114 (E_RNA) where: Base-Base interactions energy: -574.485 where: short stacking energy: -250.192 Base-Backbone interact. energy: -0.149 local terms energy: -301.393602 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -65.483 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1323.133041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.133041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.062313 (E_RNA) where: Base-Base interactions energy: -901.006 where: short stacking energy: -395.206 Base-Backbone interact. energy: -1.157 local terms energy: -424.898947 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -77.544 flat angles C4'-P-C4' energy: -93.947 flat angles P-C4'-P energy: -68.089 tors. eta vs tors. theta energy: -122.709 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1250.943280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.943280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.420211 (E_RNA) where: Base-Base interactions energy: -838.927 where: short stacking energy: -375.871 Base-Backbone interact. energy: -0.664 local terms energy: -415.828678 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -88.372 flat angles P-C4'-P energy: -65.614 tors. eta vs tors. theta energy: -110.807 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1278.923042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.923042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.985054 (E_RNA) where: Base-Base interactions energy: -865.983 where: short stacking energy: -380.910 Base-Backbone interact. energy: -1.099 local terms energy: -421.902837 where: bonds (distance) C4'-P energy: -78.006 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -92.736 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -124.079 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1171.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.211722 (E_RNA) where: Base-Base interactions energy: -796.974 where: short stacking energy: -350.066 Base-Backbone interact. energy: -0.083 local terms energy: -381.154702 where: bonds (distance) C4'-P energy: -69.900 bonds (distance) P-C4' energy: -78.588 flat angles C4'-P-C4' energy: -78.200 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -101.602 Dist. restrs. and SS energy: 6.970 (S_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: 175 Temperature: 1.100000 Total energy: -1136.266304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.266304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.362631 (E_RNA) where: Base-Base interactions energy: -769.245 where: short stacking energy: -343.359 Base-Backbone interact. energy: -2.147 local terms energy: -369.970508 where: bonds (distance) C4'-P energy: -65.137 bonds (distance) P-C4' energy: -64.733 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -111.813 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1088.288447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.288447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.913415 (E_RNA) where: Base-Base interactions energy: -734.306 where: short stacking energy: -306.582 Base-Backbone interact. energy: -0.602 local terms energy: -357.005770 where: bonds (distance) C4'-P energy: -65.202 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -94.252 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1082.530201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.530201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.859549 (E_RNA) where: Base-Base interactions energy: -732.751 where: short stacking energy: -331.679 Base-Backbone interact. energy: -1.669 local terms energy: -354.439598 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -78.928 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -102.884 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -945.504594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.504594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.312193 (E_RNA) where: Base-Base interactions energy: -640.793 where: short stacking energy: -272.040 Base-Backbone interact. energy: 1.729 local terms energy: -311.247965 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -48.057 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -898.326684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.326684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.427104 (E_RNA) where: Base-Base interactions energy: -606.293 where: short stacking energy: -255.756 Base-Backbone interact. energy: 2.267 local terms energy: -300.401587 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -864.952285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.952285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.217755 (E_RNA) where: Base-Base interactions energy: -607.218 where: short stacking energy: -241.673 Base-Backbone interact. energy: -1.148 local terms energy: -264.851302 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1296.130902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.130902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.646368 (E_RNA) where: Base-Base interactions energy: -868.921 where: short stacking energy: -392.384 Base-Backbone interact. energy: -0.935 local terms energy: -429.790504 where: bonds (distance) C4'-P energy: -82.238 bonds (distance) P-C4' energy: -80.372 flat angles C4'-P-C4' energy: -84.008 flat angles P-C4'-P energy: -65.271 tors. eta vs tors. theta energy: -117.902 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1290.952830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.952830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.970735 (E_RNA) where: Base-Base interactions energy: -872.022 where: short stacking energy: -375.244 Base-Backbone interact. energy: 0.681 local terms energy: -423.630678 where: bonds (distance) C4'-P energy: -78.926 bonds (distance) P-C4' energy: -76.451 flat angles C4'-P-C4' energy: -84.547 flat angles P-C4'-P energy: -65.409 tors. eta vs tors. theta energy: -118.299 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1248.101959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.101959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.607185 (E_RNA) where: Base-Base interactions energy: -884.440 where: short stacking energy: -371.418 Base-Backbone interact. energy: -0.331 local terms energy: -372.835969 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -78.091 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -117.966 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1188.456116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.456116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.158230 (E_RNA) where: Base-Base interactions energy: -795.982 where: short stacking energy: -336.289 Base-Backbone interact. energy: -0.483 local terms energy: -394.693373 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -80.177 flat angles C4'-P-C4' energy: -81.125 flat angles P-C4'-P energy: -56.704 tors. eta vs tors. theta energy: -106.161 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1129.198865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.501495 (E_RNA) where: Base-Base interactions energy: -753.016 where: short stacking energy: -346.107 Base-Backbone interact. energy: -1.027 local terms energy: -380.458466 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -57.482 tors. eta vs tors. theta energy: -106.867 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1073.207748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.207748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.868580 (E_RNA) where: Base-Base interactions energy: -712.042 where: short stacking energy: -298.264 Base-Backbone interact. energy: -0.203 local terms energy: -363.623580 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -71.666 flat angles C4'-P-C4' energy: -82.964 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -86.827 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1058.036480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.036480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.540768 (E_RNA) where: Base-Base interactions energy: -726.525 where: short stacking energy: -306.388 Base-Backbone interact. energy: 1.670 local terms energy: -337.685737 where: bonds (distance) C4'-P energy: -68.864 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -104.527 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -953.794270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.794270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.108023 (E_RNA) where: Base-Base interactions energy: -628.943 where: short stacking energy: -278.868 Base-Backbone interact. energy: -0.286 local terms energy: -327.879796 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -77.738 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -75.466 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -910.505925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.505925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.003884 (E_RNA) where: Base-Base interactions energy: -603.921 where: short stacking energy: -262.286 Base-Backbone interact. energy: -0.731 local terms energy: -307.351128 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -65.439 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -80.479 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -884.449923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.449923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.109696 (E_RNA) where: Base-Base interactions energy: -604.853 where: short stacking energy: -250.316 Base-Backbone interact. energy: -1.755 local terms energy: -281.501662 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -67.290 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1287.320456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.320456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.945987 (E_RNA) where: Base-Base interactions energy: -879.057 where: short stacking energy: -391.865 Base-Backbone interact. energy: -1.913 local terms energy: -410.975918 where: bonds (distance) C4'-P energy: -75.815 bonds (distance) P-C4' energy: -74.257 flat angles C4'-P-C4' energy: -85.607 flat angles P-C4'-P energy: -57.881 tors. eta vs tors. theta energy: -117.416 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1291.471092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.471092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.604843 (E_RNA) where: Base-Base interactions energy: -881.868 where: short stacking energy: -387.309 Base-Backbone interact. energy: -1.407 local terms energy: -411.330126 where: bonds (distance) C4'-P energy: -78.755 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -84.057 flat angles P-C4'-P energy: -64.508 tors. eta vs tors. theta energy: -118.857 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1262.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.727447 (E_RNA) where: Base-Base interactions energy: -842.028 where: short stacking energy: -372.520 Base-Backbone interact. energy: -0.569 local terms energy: -427.130636 where: bonds (distance) C4'-P energy: -73.779 bonds (distance) P-C4' energy: -75.182 flat angles C4'-P-C4' energy: -85.978 flat angles P-C4'-P energy: -66.379 tors. eta vs tors. theta energy: -125.813 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1153.694100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.694100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.262915 (E_RNA) where: Base-Base interactions energy: -770.274 where: short stacking energy: -330.059 Base-Backbone interact. energy: -0.114 local terms energy: -385.875134 where: bonds (distance) C4'-P energy: -73.799 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -56.968 tors. eta vs tors. theta energy: -98.086 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1136.700586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.700586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.568356 (E_RNA) where: Base-Base interactions energy: -773.120 where: short stacking energy: -348.188 Base-Backbone interact. energy: -0.378 local terms energy: -368.070073 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -85.440 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -107.782 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1107.334444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.334444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.661192 (E_RNA) where: Base-Base interactions energy: -755.774 where: short stacking energy: -323.106 Base-Backbone interact. energy: 0.794 local terms energy: -356.681310 where: bonds (distance) C4'-P energy: -64.670 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -71.031 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -108.713 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1072.653864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.653864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.809014 (E_RNA) where: Base-Base interactions energy: -748.466 where: short stacking energy: -331.487 Base-Backbone interact. energy: -1.005 local terms energy: -327.338084 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -99.993 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -976.335567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.335567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.047948 (E_RNA) where: Base-Base interactions energy: -654.092 where: short stacking energy: -291.237 Base-Backbone interact. energy: 1.092 local terms energy: -326.047888 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -85.322 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -948.934708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.934708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.717376 (E_RNA) where: Base-Base interactions energy: -654.711 where: short stacking energy: -282.693 Base-Backbone interact. energy: -1.409 local terms energy: -294.597617 where: bonds (distance) C4'-P energy: -66.765 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -912.937683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.937683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.003323 (E_RNA) where: Base-Base interactions energy: -627.578 where: short stacking energy: -271.211 Base-Backbone interact. energy: -0.490 local terms energy: -288.935846 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -80.552 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1328.571890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.571890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.358476 (E_RNA) where: Base-Base interactions energy: -908.859 where: short stacking energy: -415.451 Base-Backbone interact. energy: -1.280 local terms energy: -422.219964 where: bonds (distance) C4'-P energy: -66.380 bonds (distance) P-C4' energy: -75.408 flat angles C4'-P-C4' energy: -85.606 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -128.832 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1252.739981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.739981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.190232 (E_RNA) where: Base-Base interactions energy: -850.626 where: short stacking energy: -380.740 Base-Backbone interact. energy: -1.558 local terms energy: -405.006030 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -79.575 flat angles P-C4'-P energy: -54.161 tors. eta vs tors. theta energy: -114.934 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1237.988738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.988738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.622366 (E_RNA) where: Base-Base interactions energy: -860.349 where: short stacking energy: -366.052 Base-Backbone interact. energy: 0.640 local terms energy: -388.913480 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -82.561 flat angles C4'-P-C4' energy: -78.398 flat angles P-C4'-P energy: -57.336 tors. eta vs tors. theta energy: -122.041 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1163.324006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.324006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.507193 (E_RNA) where: Base-Base interactions energy: -770.339 where: short stacking energy: -320.269 Base-Backbone interact. energy: -0.716 local terms energy: -395.451524 where: bonds (distance) C4'-P energy: -76.140 bonds (distance) P-C4' energy: -78.020 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -56.291 tors. eta vs tors. theta energy: -107.165 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1149.696917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.696917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.958797 (E_RNA) where: Base-Base interactions energy: -787.568 where: short stacking energy: -355.890 Base-Backbone interact. energy: -1.008 local terms energy: -367.382282 where: bonds (distance) C4'-P energy: -72.679 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -82.911 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -114.734 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1082.769039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.769039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.642224 (E_RNA) where: Base-Base interactions energy: -735.508 where: short stacking energy: -311.448 Base-Backbone interact. energy: 0.433 local terms energy: -351.567346 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -80.154 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -91.283 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1060.783410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.783410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.991496 (E_RNA) where: Base-Base interactions energy: -721.791 where: short stacking energy: -307.941 Base-Backbone interact. energy: -1.117 local terms energy: -344.083398 where: bonds (distance) C4'-P energy: -67.556 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -75.413 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -975.251726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.251726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.821427 (E_RNA) where: Base-Base interactions energy: -665.326 where: short stacking energy: -270.397 Base-Backbone interact. energy: -2.123 local terms energy: -309.371899 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -87.066 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -955.644832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.644832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.797328 (E_RNA) where: Base-Base interactions energy: -650.579 where: short stacking energy: -271.112 Base-Backbone interact. energy: -1.446 local terms energy: -305.772304 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -909.961060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.961060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.545181 (E_RNA) where: Base-Base interactions energy: -606.356 where: short stacking energy: -263.775 Base-Backbone interact. energy: -0.982 local terms energy: -304.207919 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -74.701 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1304.304753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.304753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.905286 (E_RNA) where: Base-Base interactions energy: -888.497 where: short stacking energy: -396.578 Base-Backbone interact. energy: 0.484 local terms energy: -419.892419 where: bonds (distance) C4'-P energy: -76.810 bonds (distance) P-C4' energy: -73.347 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -64.116 tors. eta vs tors. theta energy: -122.425 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1269.123890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.123890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.016432 (E_RNA) where: Base-Base interactions energy: -867.681 where: short stacking energy: -376.096 Base-Backbone interact. energy: -0.048 local terms energy: -410.287232 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -80.936 flat angles C4'-P-C4' energy: -82.111 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -122.187 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1212.830504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.830504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.376561 (E_RNA) where: Base-Base interactions energy: -820.811 where: short stacking energy: -353.801 Base-Backbone interact. energy: -0.438 local terms energy: -396.127569 where: bonds (distance) C4'-P energy: -68.711 bonds (distance) P-C4' energy: -78.319 flat angles C4'-P-C4' energy: -87.498 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -104.437 Dist. restrs. and SS energy: 4.546 (S_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: 179 Temperature: 1.050000 Total energy: -1173.106507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.106507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.099959 (E_RNA) where: Base-Base interactions energy: -792.217 where: short stacking energy: -347.610 Base-Backbone interact. energy: -0.558 local terms energy: -384.325458 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -67.895 flat angles C4'-P-C4' energy: -78.157 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -109.805 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1149.471406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.471406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.320789 (E_RNA) where: Base-Base interactions energy: -791.000 where: short stacking energy: -345.001 Base-Backbone interact. energy: -2.233 local terms energy: -362.087398 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -75.699 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -101.206 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1114.213177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.213177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.315393 (E_RNA) where: Base-Base interactions energy: -761.542 where: short stacking energy: -347.554 Base-Backbone interact. energy: -0.182 local terms energy: -355.591962 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -110.845 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1068.530329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.530329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.206876 (E_RNA) where: Base-Base interactions energy: -745.438 where: short stacking energy: -330.669 Base-Backbone interact. energy: 3.342 local terms energy: -332.110831 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -94.394 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -983.407925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.407925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.030495 (E_RNA) where: Base-Base interactions energy: -653.105 where: short stacking energy: -262.096 Base-Backbone interact. energy: -1.294 local terms energy: -333.632137 where: bonds (distance) C4'-P energy: -63.206 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -86.305 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -952.761232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.761232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.007969 (E_RNA) where: Base-Base interactions energy: -653.677 where: short stacking energy: -272.806 Base-Backbone interact. energy: -1.039 local terms energy: -301.292437 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -896.751644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.751644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.373933 (E_RNA) where: Base-Base interactions energy: -617.859 where: short stacking energy: -264.770 Base-Backbone interact. energy: -0.322 local terms energy: -281.193529 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1308.355361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.355361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.621312 (E_RNA) where: Base-Base interactions energy: -909.765 where: short stacking energy: -401.069 Base-Backbone interact. energy: -0.805 local terms energy: -401.050968 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -87.241 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -114.834 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1271.254293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.254293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.471023 (E_RNA) where: Base-Base interactions energy: -864.811 where: short stacking energy: -362.748 Base-Backbone interact. energy: 0.894 local terms energy: -415.553436 where: bonds (distance) C4'-P energy: -86.793 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -88.457 flat angles P-C4'-P energy: -59.382 tors. eta vs tors. theta energy: -119.509 Dist. restrs. and SS energy: 8.217 (S_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: 180 Temperature: 1.000000 Total energy: -1224.766777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.766777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.181761 (E_RNA) where: Base-Base interactions energy: -836.775 where: short stacking energy: -368.344 Base-Backbone interact. energy: -0.061 local terms energy: -393.346153 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -71.767 flat angles C4'-P-C4' energy: -84.363 flat angles P-C4'-P energy: -64.325 tors. eta vs tors. theta energy: -109.075 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1147.540092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.540092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.655501 (E_RNA) where: Base-Base interactions energy: -798.298 where: short stacking energy: -353.958 Base-Backbone interact. energy: -1.547 local terms energy: -350.810694 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -106.147 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1136.983252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.983252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.398572 (E_RNA) where: Base-Base interactions energy: -774.614 where: short stacking energy: -340.449 Base-Backbone interact. energy: -0.059 local terms energy: -364.726015 where: bonds (distance) C4'-P energy: -65.345 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -80.327 flat angles P-C4'-P energy: -52.346 tors. eta vs tors. theta energy: -103.057 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1079.425981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.425981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.092784 (E_RNA) where: Base-Base interactions energy: -750.376 where: short stacking energy: -322.576 Base-Backbone interact. energy: -1.475 local terms energy: -341.242492 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -74.837 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -100.649 Dist. restrs. and SS energy: 13.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1014.257728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.257728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.916893 (E_RNA) where: Base-Base interactions energy: -695.718 where: short stacking energy: -277.412 Base-Backbone interact. energy: -2.054 local terms energy: -323.144072 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -77.074 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -83.006 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -987.479428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.479428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.086182 (E_RNA) where: Base-Base interactions energy: -653.824 where: short stacking energy: -278.363 Base-Backbone interact. energy: 1.420 local terms energy: -337.682240 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -76.418 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -86.828 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -944.812852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.812852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.722601 (E_RNA) where: Base-Base interactions energy: -631.786 where: short stacking energy: -266.749 Base-Backbone interact. energy: -2.786 local terms energy: -312.150123 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -63.363 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -85.894 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -885.567189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.567189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.277311 (E_RNA) where: Base-Base interactions energy: -595.170 where: short stacking energy: -251.151 Base-Backbone interact. energy: 0.360 local terms energy: -293.467733 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1313.424107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.424107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.764823 (E_RNA) where: Base-Base interactions energy: -892.445 where: short stacking energy: -405.162 Base-Backbone interact. energy: -2.428 local terms energy: -422.891628 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -80.536 flat angles C4'-P-C4' energy: -89.470 flat angles P-C4'-P energy: -69.865 tors. eta vs tors. theta energy: -120.648 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1266.489733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.489733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.221745 (E_RNA) where: Base-Base interactions energy: -869.118 where: short stacking energy: -381.202 Base-Backbone interact. energy: -0.900 local terms energy: -406.203761 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -81.206 flat angles C4'-P-C4' energy: -73.532 flat angles P-C4'-P energy: -55.321 tors. eta vs tors. theta energy: -119.531 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1230.335937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.335937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.836642 (E_RNA) where: Base-Base interactions energy: -836.481 where: short stacking energy: -375.018 Base-Backbone interact. energy: -1.633 local terms energy: -396.723586 where: bonds (distance) C4'-P energy: -74.963 bonds (distance) P-C4' energy: -70.505 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -114.083 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1142.687510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.687510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.400979 (E_RNA) where: Base-Base interactions energy: -769.575 where: short stacking energy: -337.020 Base-Backbone interact. energy: -0.140 local terms energy: -376.685607 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -79.965 flat angles C4'-P-C4' energy: -79.918 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -99.923 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1130.627438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.627438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.582406 (E_RNA) where: Base-Base interactions energy: -752.920 where: short stacking energy: -328.689 Base-Backbone interact. energy: 1.049 local terms energy: -382.712002 where: bonds (distance) C4'-P energy: -66.879 bonds (distance) P-C4' energy: -71.154 flat angles C4'-P-C4' energy: -86.830 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -103.148 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1109.801443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.801443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.992688 (E_RNA) where: Base-Base interactions energy: -777.757 where: short stacking energy: -319.954 Base-Backbone interact. energy: -0.312 local terms energy: -343.923696 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -76.302 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -96.503 Dist. restrs. and SS energy: 12.191 (S_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: 181 Temperature: 1.200000 Total energy: -1041.635249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.635249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.208479 (E_RNA) where: Base-Base interactions energy: -729.830 where: short stacking energy: -308.839 Base-Backbone interact. energy: -0.288 local terms energy: -320.090465 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1006.045169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.045169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.027944 (E_RNA) where: Base-Base interactions energy: -694.722 where: short stacking energy: -282.180 Base-Backbone interact. energy: 0.036 local terms energy: -318.341882 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -69.517 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -95.119 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -926.905052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.905052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.361434 (E_RNA) where: Base-Base interactions energy: -653.671 where: short stacking energy: -286.412 Base-Backbone interact. energy: -1.123 local terms energy: -278.567200 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -85.641 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -883.800964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.800964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.677265 (E_RNA) where: Base-Base interactions energy: -617.300 where: short stacking energy: -258.817 Base-Backbone interact. energy: -1.046 local terms energy: -271.331593 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -78.072 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1306.576109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.536464 (E_RNA) where: Base-Base interactions energy: -908.063 where: short stacking energy: -407.723 Base-Backbone interact. energy: -1.696 local terms energy: -404.778309 where: bonds (distance) C4'-P energy: -79.178 bonds (distance) P-C4' energy: -75.168 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -123.434 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1295.101946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.101946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.979568 (E_RNA) where: Base-Base interactions energy: -884.786 where: short stacking energy: -387.132 Base-Backbone interact. energy: -0.681 local terms energy: -413.513114 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -75.394 flat angles C4'-P-C4' energy: -91.896 flat angles P-C4'-P energy: -66.645 tors. eta vs tors. theta energy: -121.353 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1221.615567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.615567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.523827 (E_RNA) where: Base-Base interactions energy: -832.524 where: short stacking energy: -347.684 Base-Backbone interact. energy: -0.544 local terms energy: -393.455206 where: bonds (distance) C4'-P energy: -75.227 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -80.434 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -110.501 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1147.668492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.668492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.392001 (E_RNA) where: Base-Base interactions energy: -786.367 where: short stacking energy: -353.648 Base-Backbone interact. energy: -1.191 local terms energy: -363.833453 where: bonds (distance) C4'-P energy: -65.648 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -78.751 flat angles P-C4'-P energy: -61.874 tors. eta vs tors. theta energy: -103.998 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1131.655368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.655368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.280098 (E_RNA) where: Base-Base interactions energy: -765.996 where: short stacking energy: -323.022 Base-Backbone interact. energy: -1.296 local terms energy: -367.987879 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -85.468 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -102.360 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1092.366235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.366235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.266928 (E_RNA) where: Base-Base interactions energy: -735.684 where: short stacking energy: -318.109 Base-Backbone interact. energy: 1.854 local terms energy: -370.436777 where: bonds (distance) C4'-P energy: -71.695 bonds (distance) P-C4' energy: -65.439 flat angles C4'-P-C4' energy: -76.240 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -102.398 Dist. restrs. and SS energy: 11.901 (S_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: 182 Temperature: 1.200000 Total energy: -1040.145541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.145541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.866068 (E_RNA) where: Base-Base interactions energy: -696.105 where: short stacking energy: -300.121 Base-Backbone interact. energy: -0.319 local terms energy: -346.441977 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -72.495 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -94.177 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1013.319906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.319906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.732464 (E_RNA) where: Base-Base interactions energy: -674.668 where: short stacking energy: -287.629 Base-Backbone interact. energy: -1.164 local terms energy: -343.899566 where: bonds (distance) C4'-P energy: -72.967 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -70.806 flat angles P-C4'-P energy: -55.265 tors. eta vs tors. theta energy: -83.003 Dist. restrs. and SS energy: 6.413 (S_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: 182 Temperature: 1.300000 Total energy: -971.779544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.779544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.037466 (E_RNA) where: Base-Base interactions energy: -667.266 where: short stacking energy: -275.775 Base-Backbone interact. energy: 4.557 local terms energy: -315.328175 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -69.571 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -90.602 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -887.404968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.404968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.525319 (E_RNA) where: Base-Base interactions energy: -587.621 where: short stacking energy: -257.466 Base-Backbone interact. energy: -1.228 local terms energy: -306.676475 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -80.435 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1293.273317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.273317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.564195 (E_RNA) where: Base-Base interactions energy: -878.856 where: short stacking energy: -379.728 Base-Backbone interact. energy: -0.758 local terms energy: -421.950758 where: bonds (distance) C4'-P energy: -80.209 bonds (distance) P-C4' energy: -75.666 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -59.492 tors. eta vs tors. theta energy: -126.320 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1273.824786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.824786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.368213 (E_RNA) where: Base-Base interactions energy: -894.540 where: short stacking energy: -383.692 Base-Backbone interact. energy: -1.779 local terms energy: -382.049420 where: bonds (distance) C4'-P energy: -72.822 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -71.806 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -111.207 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1212.669756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.669756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.959847 (E_RNA) where: Base-Base interactions energy: -847.313 where: short stacking energy: -361.426 Base-Backbone interact. energy: -0.714 local terms energy: -368.932897 where: bonds (distance) C4'-P energy: -67.852 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -70.146 flat angles P-C4'-P energy: -61.230 tors. eta vs tors. theta energy: -109.951 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1164.387279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.387279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.130248 (E_RNA) where: Base-Base interactions energy: -777.920 where: short stacking energy: -354.807 Base-Backbone interact. energy: -0.028 local terms energy: -390.183083 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -90.780 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -110.344 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1157.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.433031 (E_RNA) where: Base-Base interactions energy: -798.843 where: short stacking energy: -349.060 Base-Backbone interact. energy: 0.869 local terms energy: -364.459493 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -63.267 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -111.063 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1123.893854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.893854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.679910 (E_RNA) where: Base-Base interactions energy: -768.320 where: short stacking energy: -321.350 Base-Backbone interact. energy: 0.454 local terms energy: -365.814133 where: bonds (distance) C4'-P energy: -73.954 bonds (distance) P-C4' energy: -65.761 flat angles C4'-P-C4' energy: -75.566 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1004.356753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.356753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.327522 (E_RNA) where: Base-Base interactions energy: -672.151 where: short stacking energy: -290.020 Base-Backbone interact. energy: -1.450 local terms energy: -334.726260 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -85.916 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1015.872374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.872374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.333816 (E_RNA) where: Base-Base interactions energy: -681.049 where: short stacking energy: -318.180 Base-Backbone interact. energy: -0.328 local terms energy: -337.957196 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -75.172 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -92.409 Dist. restrs. and SS energy: 3.461 (S_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: 183 Temperature: 1.300000 Total energy: -946.616336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.616336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.666221 (E_RNA) where: Base-Base interactions energy: -644.694 where: short stacking energy: -267.250 Base-Backbone interact. energy: 3.377 local terms energy: -311.349670 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -57.500 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -891.280376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.280376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.181637 (E_RNA) where: Base-Base interactions energy: -602.460 where: short stacking energy: -252.404 Base-Backbone interact. energy: -0.725 local terms energy: -296.997523 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1317.316461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.316461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.871534 (E_RNA) where: Base-Base interactions energy: -915.906 where: short stacking energy: -385.622 Base-Backbone interact. energy: -1.296 local terms energy: -404.669608 where: bonds (distance) C4'-P energy: -76.824 bonds (distance) P-C4' energy: -76.378 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -115.169 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1276.483844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.483844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.901841 (E_RNA) where: Base-Base interactions energy: -883.563 where: short stacking energy: -377.393 Base-Backbone interact. energy: -0.806 local terms energy: -399.532873 where: bonds (distance) C4'-P energy: -68.396 bonds (distance) P-C4' energy: -74.242 flat angles C4'-P-C4' energy: -80.227 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -122.204 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1233.137374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.137374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.549886 (E_RNA) where: Base-Base interactions energy: -854.101 where: short stacking energy: -372.956 Base-Backbone interact. energy: -1.164 local terms energy: -381.285286 where: bonds (distance) C4'-P energy: -82.135 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -74.558 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -108.455 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1173.036896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.036896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.934611 (E_RNA) where: Base-Base interactions energy: -790.106 where: short stacking energy: -350.766 Base-Backbone interact. energy: 0.511 local terms energy: -389.339165 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -73.182 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -107.351 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1143.700886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.700886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.509389 (E_RNA) where: Base-Base interactions energy: -798.835 where: short stacking energy: -337.658 Base-Backbone interact. energy: -0.705 local terms energy: -353.969481 where: bonds (distance) C4'-P energy: -67.244 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -75.723 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -111.229 Dist. restrs. and SS energy: 9.809 (S_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: 184 Temperature: 1.150000 Total energy: -1115.743439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.743439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.198333 (E_RNA) where: Base-Base interactions energy: -755.632 where: short stacking energy: -342.602 Base-Backbone interact. energy: 0.314 local terms energy: -364.880692 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -107.332 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1006.963898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.963898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.895792 (E_RNA) where: Base-Base interactions energy: -684.719 where: short stacking energy: -299.196 Base-Backbone interact. energy: -1.292 local terms energy: -323.884583 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -68.731 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -982.888412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.888412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.148106 (E_RNA) where: Base-Base interactions energy: -662.283 where: short stacking energy: -265.439 Base-Backbone interact. energy: 1.918 local terms energy: -324.782937 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -77.615 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -85.296 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -914.304057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.304057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.578787 (E_RNA) where: Base-Base interactions energy: -630.347 where: short stacking energy: -253.043 Base-Backbone interact. energy: 0.666 local terms energy: -289.898028 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -74.696 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -903.413010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.413010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.171857 (E_RNA) where: Base-Base interactions energy: -617.628 where: short stacking energy: -270.784 Base-Backbone interact. energy: -1.282 local terms energy: -287.261078 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1296.423483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.423483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.418383 (E_RNA) where: Base-Base interactions energy: -888.474 where: short stacking energy: -380.494 Base-Backbone interact. energy: 0.405 local terms energy: -413.348888 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -94.541 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -118.937 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1247.984435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.984435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.691286 (E_RNA) where: Base-Base interactions energy: -860.635 where: short stacking energy: -373.626 Base-Backbone interact. energy: -0.925 local terms energy: -395.131455 where: bonds (distance) C4'-P energy: -64.163 bonds (distance) P-C4' energy: -82.402 flat angles C4'-P-C4' energy: -82.105 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -113.011 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1220.901698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.901698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.195905 (E_RNA) where: Base-Base interactions energy: -820.694 where: short stacking energy: -362.534 Base-Backbone interact. energy: -1.713 local terms energy: -402.788621 where: bonds (distance) C4'-P energy: -72.093 bonds (distance) P-C4' energy: -73.867 flat angles C4'-P-C4' energy: -86.592 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -115.739 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1162.178396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.178396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.640617 (E_RNA) where: Base-Base interactions energy: -794.796 where: short stacking energy: -343.738 Base-Backbone interact. energy: -0.181 local terms energy: -377.664365 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -85.590 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -108.146 Dist. restrs. and SS energy: 10.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1128.192337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.192337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.510485 (E_RNA) where: Base-Base interactions energy: -766.190 where: short stacking energy: -329.702 Base-Backbone interact. energy: -1.204 local terms energy: -365.116436 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -98.098 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1125.266182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.266182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.056504 (E_RNA) where: Base-Base interactions energy: -753.126 where: short stacking energy: -335.828 Base-Backbone interact. energy: 0.890 local terms energy: -377.821412 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -73.744 flat angles C4'-P-C4' energy: -80.379 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -110.398 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1026.213396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.213396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.539583 (E_RNA) where: Base-Base interactions energy: -678.915 where: short stacking energy: -276.442 Base-Backbone interact. energy: 1.128 local terms energy: -351.752525 where: bonds (distance) C4'-P energy: -74.067 bonds (distance) P-C4' energy: -73.987 flat angles C4'-P-C4' energy: -76.739 flat angles P-C4'-P energy: -52.827 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1013.494882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.494882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.579230 (E_RNA) where: Base-Base interactions energy: -676.215 where: short stacking energy: -285.874 Base-Backbone interact. energy: 1.385 local terms energy: -339.749221 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -79.822 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -94.044 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -910.675634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.675634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.297821 (E_RNA) where: Base-Base interactions energy: -629.280 where: short stacking energy: -271.852 Base-Backbone interact. energy: 1.856 local terms energy: -287.873302 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -869.458666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.458666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.089482 (E_RNA) where: Base-Base interactions energy: -581.310 where: short stacking energy: -240.790 Base-Backbone interact. energy: 1.315 local terms energy: -293.094906 where: bonds (distance) C4'-P energy: -67.556 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1277.291510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.291510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.057775 (E_RNA) where: Base-Base interactions energy: -877.286 where: short stacking energy: -380.797 Base-Backbone interact. energy: -0.487 local terms energy: -406.284069 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -72.233 flat angles C4'-P-C4' energy: -89.913 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -117.430 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1273.616644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.616644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.769797 (E_RNA) where: Base-Base interactions energy: -862.647 where: short stacking energy: -380.393 Base-Backbone interact. energy: -1.648 local terms energy: -415.475363 where: bonds (distance) C4'-P energy: -75.403 bonds (distance) P-C4' energy: -77.314 flat angles C4'-P-C4' energy: -84.910 flat angles P-C4'-P energy: -62.491 tors. eta vs tors. theta energy: -115.358 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1193.422619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.422619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.273899 (E_RNA) where: Base-Base interactions energy: -819.585 where: short stacking energy: -366.424 Base-Backbone interact. energy: -1.588 local terms energy: -385.100327 where: bonds (distance) C4'-P energy: -77.039 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -78.407 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -105.769 Dist. restrs. and SS energy: 12.851 (S_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: 186 Temperature: 1.050000 Total energy: -1172.609138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.609138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.419633 (E_RNA) where: Base-Base interactions energy: -803.861 where: short stacking energy: -361.820 Base-Backbone interact. energy: -1.766 local terms energy: -371.793097 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -109.465 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1162.448735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.448735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.699903 (E_RNA) where: Base-Base interactions energy: -806.318 where: short stacking energy: -357.501 Base-Backbone interact. energy: 1.382 local terms energy: -362.764638 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -47.837 tors. eta vs tors. theta energy: -118.346 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1114.446704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.446704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.272192 (E_RNA) where: Base-Base interactions energy: -761.977 where: short stacking energy: -337.872 Base-Backbone interact. energy: 1.558 local terms energy: -359.853052 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -85.985 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -95.922 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1033.813243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.879885 (E_RNA) where: Base-Base interactions energy: -690.412 where: short stacking energy: -298.012 Base-Backbone interact. energy: -1.010 local terms energy: -345.457896 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -82.191 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -947.796684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.796684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.645603 (E_RNA) where: Base-Base interactions energy: -612.371 where: short stacking energy: -261.282 Base-Backbone interact. energy: -1.024 local terms energy: -337.251465 where: bonds (distance) C4'-P energy: -74.317 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -70.235 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: 2.849 (S_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: 186 Temperature: 1.300000 Total energy: -896.210715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.210715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.977934 (E_RNA) where: Base-Base interactions energy: -608.060 where: short stacking energy: -248.574 Base-Backbone interact. energy: -0.726 local terms energy: -290.192054 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -66.478 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -860.105041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.105041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.919089 (E_RNA) where: Base-Base interactions energy: -567.790 where: short stacking energy: -241.644 Base-Backbone interact. energy: 0.247 local terms energy: -298.376130 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -84.292 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1292.386342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.386342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.217357 (E_RNA) where: Base-Base interactions energy: -880.413 where: short stacking energy: -382.875 Base-Backbone interact. energy: -0.989 local terms energy: -417.815127 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -74.688 flat angles C4'-P-C4' energy: -92.055 flat angles P-C4'-P energy: -57.787 tors. eta vs tors. theta energy: -119.929 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1281.019511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.019511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.960013 (E_RNA) where: Base-Base interactions energy: -877.255 where: short stacking energy: -368.118 Base-Backbone interact. energy: -1.205 local terms energy: -407.499512 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -79.100 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -114.616 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1237.147010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.147010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.846763 (E_RNA) where: Base-Base interactions energy: -853.574 where: short stacking energy: -363.771 Base-Backbone interact. energy: -0.890 local terms energy: -391.382912 where: bonds (distance) C4'-P energy: -73.341 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -81.090 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -112.786 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1200.683962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.045801 (E_RNA) where: Base-Base interactions energy: -817.397 where: short stacking energy: -361.482 Base-Backbone interact. energy: -0.103 local terms energy: -387.544867 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -69.977 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -110.379 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1153.018061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.018061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.843064 (E_RNA) where: Base-Base interactions energy: -792.631 where: short stacking energy: -338.685 Base-Backbone interact. energy: -2.011 local terms energy: -362.201376 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1076.046062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.046062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.391769 (E_RNA) where: Base-Base interactions energy: -733.317 where: short stacking energy: -315.465 Base-Backbone interact. energy: -0.724 local terms energy: -347.350526 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -96.936 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1067.476060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.476060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.514185 (E_RNA) where: Base-Base interactions energy: -735.824 where: short stacking energy: -329.937 Base-Backbone interact. energy: -0.972 local terms energy: -336.718534 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -95.885 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -942.583564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.583564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.069958 (E_RNA) where: Base-Base interactions energy: -640.664 where: short stacking energy: -274.723 Base-Backbone interact. energy: -1.518 local terms energy: -303.888245 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -76.556 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -75.255 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -937.779950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.779950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.664777 (E_RNA) where: Base-Base interactions energy: -610.177 where: short stacking energy: -268.226 Base-Backbone interact. energy: 2.155 local terms energy: -331.642981 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -79.463 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -877.875698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.875698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.756707 (E_RNA) where: Base-Base interactions energy: -589.009 where: short stacking energy: -237.503 Base-Backbone interact. energy: -0.691 local terms energy: -291.056742 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1279.347210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.347210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.522881 (E_RNA) where: Base-Base interactions energy: -863.836 where: short stacking energy: -389.371 Base-Backbone interact. energy: -0.844 local terms energy: -422.843342 where: bonds (distance) C4'-P energy: -69.593 bonds (distance) P-C4' energy: -80.784 flat angles C4'-P-C4' energy: -89.187 flat angles P-C4'-P energy: -62.074 tors. eta vs tors. theta energy: -121.205 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1297.037491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.037491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.746114 (E_RNA) where: Base-Base interactions energy: -896.348 where: short stacking energy: -380.468 Base-Backbone interact. energy: 0.030 local terms energy: -405.428253 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -78.827 flat angles C4'-P-C4' energy: -89.768 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -117.084 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1223.733414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.733414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.840173 (E_RNA) where: Base-Base interactions energy: -845.023 where: short stacking energy: -364.340 Base-Backbone interact. energy: -1.536 local terms energy: -381.280226 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -114.906 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1182.654431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.654431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.760467 (E_RNA) where: Base-Base interactions energy: -805.287 where: short stacking energy: -370.709 Base-Backbone interact. energy: -2.080 local terms energy: -381.393866 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -58.676 tors. eta vs tors. theta energy: -114.189 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1098.715967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.715967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.799000 (E_RNA) where: Base-Base interactions energy: -753.053 where: short stacking energy: -350.075 Base-Backbone interact. energy: -1.273 local terms energy: -350.473649 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -68.511 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -94.462 Dist. restrs. and SS energy: 6.083 (S_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: 188 Temperature: 1.150000 Total energy: -1095.487394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.487394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.621717 (E_RNA) where: Base-Base interactions energy: -759.562 where: short stacking energy: -322.572 Base-Backbone interact. energy: -0.978 local terms energy: -344.082265 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -64.617 flat angles C4'-P-C4' energy: -71.913 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -96.749 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1066.839160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.839160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.783915 (E_RNA) where: Base-Base interactions energy: -727.241 where: short stacking energy: -319.277 Base-Backbone interact. energy: -2.636 local terms energy: -343.907119 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -79.435 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -102.159 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -958.334203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.334203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.576307 (E_RNA) where: Base-Base interactions energy: -652.979 where: short stacking energy: -279.447 Base-Backbone interact. energy: 0.981 local terms energy: -307.577952 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -79.335 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -932.086743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.086743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.042807 (E_RNA) where: Base-Base interactions energy: -621.381 where: short stacking energy: -255.204 Base-Backbone interact. energy: -1.258 local terms energy: -312.404330 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -64.003 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -876.004989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.004989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.212320 (E_RNA) where: Base-Base interactions energy: -592.473 where: short stacking energy: -255.847 Base-Backbone interact. energy: -0.943 local terms energy: -287.796798 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1269.086474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.086474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.482772 (E_RNA) where: Base-Base interactions energy: -857.845 where: short stacking energy: -393.384 Base-Backbone interact. energy: -0.749 local terms energy: -416.888306 where: bonds (distance) C4'-P energy: -79.722 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -82.560 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -124.982 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1275.882244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.882244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.794551 (E_RNA) where: Base-Base interactions energy: -865.259 where: short stacking energy: -364.370 Base-Backbone interact. energy: -1.745 local terms energy: -411.790559 where: bonds (distance) C4'-P energy: -79.354 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -81.597 flat angles P-C4'-P energy: -59.750 tors. eta vs tors. theta energy: -114.226 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1252.477279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.477279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.783420 (E_RNA) where: Base-Base interactions energy: -863.476 where: short stacking energy: -389.456 Base-Backbone interact. energy: -1.287 local terms energy: -394.020614 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -86.238 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -120.065 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1188.506716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.506716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.034239 (E_RNA) where: Base-Base interactions energy: -812.711 where: short stacking energy: -358.835 Base-Backbone interact. energy: -2.029 local terms energy: -379.293396 where: bonds (distance) C4'-P energy: -68.711 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -51.759 tors. eta vs tors. theta energy: -112.375 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1106.963400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.963400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.808309 (E_RNA) where: Base-Base interactions energy: -771.127 where: short stacking energy: -325.654 Base-Backbone interact. energy: 2.282 local terms energy: -342.963435 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -75.843 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1107.860571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.860571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.649526 (E_RNA) where: Base-Base interactions energy: -753.318 where: short stacking energy: -331.137 Base-Backbone interact. energy: -0.536 local terms energy: -360.795495 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -78.194 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -98.685 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1068.065246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.065246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.878946 (E_RNA) where: Base-Base interactions energy: -736.969 where: short stacking energy: -319.231 Base-Backbone interact. energy: 1.162 local terms energy: -341.072203 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -51.715 tors. eta vs tors. theta energy: -91.069 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -959.732510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.732510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.706359 (E_RNA) where: Base-Base interactions energy: -658.400 where: short stacking energy: -285.391 Base-Backbone interact. energy: 2.431 local terms energy: -308.737718 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -886.678146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.678146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.775842 (E_RNA) where: Base-Base interactions energy: -597.123 where: short stacking energy: -246.872 Base-Backbone interact. energy: -0.826 local terms energy: -290.826904 where: bonds (distance) C4'-P energy: -62.763 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -882.082121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.082121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.066318 (E_RNA) where: Base-Base interactions energy: -588.722 where: short stacking energy: -232.802 Base-Backbone interact. energy: 0.117 local terms energy: -294.460924 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1303.646872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.646872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.616803 (E_RNA) where: Base-Base interactions energy: -903.939 where: short stacking energy: -401.919 Base-Backbone interact. energy: -1.162 local terms energy: -401.515568 where: bonds (distance) C4'-P energy: -72.581 bonds (distance) P-C4' energy: -80.023 flat angles C4'-P-C4' energy: -80.320 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -117.827 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1235.365479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.365479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.449070 (E_RNA) where: Base-Base interactions energy: -848.829 where: short stacking energy: -376.118 Base-Backbone interact. energy: -2.455 local terms energy: -392.165907 where: bonds (distance) C4'-P energy: -67.727 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -60.060 tors. eta vs tors. theta energy: -113.834 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1232.567610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.567610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.712172 (E_RNA) where: Base-Base interactions energy: -852.664 where: short stacking energy: -369.607 Base-Backbone interact. energy: -1.710 local terms energy: -381.338307 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -60.672 flat angles C4'-P-C4' energy: -86.559 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -114.179 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1180.146896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.146896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.550984 (E_RNA) where: Base-Base interactions energy: -806.526 where: short stacking energy: -355.869 Base-Backbone interact. energy: 1.164 local terms energy: -379.188792 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -62.648 tors. eta vs tors. theta energy: -107.118 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1178.791468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.791468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.156779 (E_RNA) where: Base-Base interactions energy: -778.021 where: short stacking energy: -353.248 Base-Backbone interact. energy: -0.123 local terms energy: -405.012631 where: bonds (distance) C4'-P energy: -76.261 bonds (distance) P-C4' energy: -83.134 flat angles C4'-P-C4' energy: -85.889 flat angles P-C4'-P energy: -54.641 tors. eta vs tors. theta energy: -105.088 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1075.577037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.577037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.571375 (E_RNA) where: Base-Base interactions energy: -737.849 where: short stacking energy: -302.772 Base-Backbone interact. energy: 5.371 local terms energy: -347.093652 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -76.168 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -90.213 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1071.262913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.262913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.125108 (E_RNA) where: Base-Base interactions energy: -732.662 where: short stacking energy: -312.217 Base-Backbone interact. energy: -1.009 local terms energy: -346.454387 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -81.069 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -100.066 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -949.299346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.299346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.084349 (E_RNA) where: Base-Base interactions energy: -628.737 where: short stacking energy: -250.935 Base-Backbone interact. energy: 1.679 local terms energy: -326.026982 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: 3.785 (S_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: 190 Temperature: 1.300000 Total energy: -906.585128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.585128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.465888 (E_RNA) where: Base-Base interactions energy: -612.774 where: short stacking energy: -250.988 Base-Backbone interact. energy: -0.762 local terms energy: -294.930016 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -890.061574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.061574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.993685 (E_RNA) where: Base-Base interactions energy: -600.667 where: short stacking energy: -243.107 Base-Backbone interact. energy: -0.387 local terms energy: -292.938827 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1323.943411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.943411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.155282 (E_RNA) where: Base-Base interactions energy: -914.200 where: short stacking energy: -399.929 Base-Backbone interact. energy: -1.592 local terms energy: -412.363044 where: bonds (distance) C4'-P energy: -62.924 bonds (distance) P-C4' energy: -79.458 flat angles C4'-P-C4' energy: -86.062 flat angles P-C4'-P energy: -66.964 tors. eta vs tors. theta energy: -116.955 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1268.412769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.412769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.083664 (E_RNA) where: Base-Base interactions energy: -879.754 where: short stacking energy: -389.627 Base-Backbone interact. energy: -0.545 local terms energy: -394.785291 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -57.551 tors. eta vs tors. theta energy: -120.138 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1240.334976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.334976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.138880 (E_RNA) where: Base-Base interactions energy: -857.656 where: short stacking energy: -387.176 Base-Backbone interact. energy: 0.020 local terms energy: -387.503127 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -69.012 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -56.069 tors. eta vs tors. theta energy: -116.289 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1196.803941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.803941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.738846 (E_RNA) where: Base-Base interactions energy: -824.483 where: short stacking energy: -338.951 Base-Backbone interact. energy: -0.016 local terms energy: -376.240003 where: bonds (distance) C4'-P energy: -76.416 bonds (distance) P-C4' energy: -69.258 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -103.910 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1150.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.277687 (E_RNA) where: Base-Base interactions energy: -783.105 where: short stacking energy: -328.117 Base-Backbone interact. energy: 0.046 local terms energy: -373.219084 where: bonds (distance) C4'-P energy: -68.286 bonds (distance) P-C4' energy: -74.770 flat angles C4'-P-C4' energy: -80.277 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -99.444 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1084.387904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.387904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.305166 (E_RNA) where: Base-Base interactions energy: -754.501 where: short stacking energy: -298.729 Base-Backbone interact. energy: -0.224 local terms energy: -333.579560 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -93.321 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1049.851166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.851166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.126448 (E_RNA) where: Base-Base interactions energy: -712.711 where: short stacking energy: -290.694 Base-Backbone interact. energy: -1.228 local terms energy: -346.187496 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -90.241 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -977.183876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.183876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.674282 (E_RNA) where: Base-Base interactions energy: -664.474 where: short stacking energy: -288.564 Base-Backbone interact. energy: -0.266 local terms energy: -313.933751 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -66.571 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -85.034 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -914.095867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.095867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.284798 (E_RNA) where: Base-Base interactions energy: -609.868 where: short stacking energy: -260.717 Base-Backbone interact. energy: -2.216 local terms energy: -306.200611 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -67.664 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -939.413969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.413969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.111365 (E_RNA) where: Base-Base interactions energy: -645.796 where: short stacking energy: -267.065 Base-Backbone interact. energy: -0.891 local terms energy: -296.424739 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -77.192 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1313.832452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.832452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.059204 (E_RNA) where: Base-Base interactions energy: -906.740 where: short stacking energy: -394.642 Base-Backbone interact. energy: 0.617 local terms energy: -410.936636 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -83.255 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -127.723 Dist. restrs. and SS energy: 3.227 (S_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: 192 Temperature: 0.950000 Total energy: -1231.027496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.027496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.617976 (E_RNA) where: Base-Base interactions energy: -843.281 where: short stacking energy: -367.626 Base-Backbone interact. energy: 2.984 local terms energy: -399.321781 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -81.849 flat angles C4'-P-C4' energy: -81.050 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -116.854 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1218.739274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.739274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.188339 (E_RNA) where: Base-Base interactions energy: -827.544 where: short stacking energy: -378.898 Base-Backbone interact. energy: -0.666 local terms energy: -393.978467 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -88.012 flat angles P-C4'-P energy: -53.831 tors. eta vs tors. theta energy: -120.519 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1172.325654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.325654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.421930 (E_RNA) where: Base-Base interactions energy: -808.563 where: short stacking energy: -355.677 Base-Backbone interact. energy: -0.639 local terms energy: -368.219903 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -83.350 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -110.277 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1168.520501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.520501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.062822 (E_RNA) where: Base-Base interactions energy: -787.417 where: short stacking energy: -359.338 Base-Backbone interact. energy: -0.566 local terms energy: -385.079430 where: bonds (distance) C4'-P energy: -68.263 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -79.988 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -109.957 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1086.449602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.449602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.697308 (E_RNA) where: Base-Base interactions energy: -739.385 where: short stacking energy: -315.631 Base-Backbone interact. energy: 2.746 local terms energy: -354.058126 where: bonds (distance) C4'-P energy: -66.504 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -70.497 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -99.075 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1083.712769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.712769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.210889 (E_RNA) where: Base-Base interactions energy: -734.829 where: short stacking energy: -325.479 Base-Backbone interact. energy: -2.294 local terms energy: -355.087700 where: bonds (distance) C4'-P energy: -68.027 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -77.886 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -107.181 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -970.029327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.307744 (E_RNA) where: Base-Base interactions energy: -637.410 where: short stacking energy: -274.003 Base-Backbone interact. energy: -0.935 local terms energy: -333.962810 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -52.887 tors. eta vs tors. theta energy: -81.213 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -936.733961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.733961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.963494 (E_RNA) where: Base-Base interactions energy: -650.133 where: short stacking energy: -258.417 Base-Backbone interact. energy: -1.750 local terms energy: -287.080575 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -897.905496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.905496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.539380 (E_RNA) where: Base-Base interactions energy: -586.484 where: short stacking energy: -244.209 Base-Backbone interact. energy: -2.943 local terms energy: -311.112640 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1311.742500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.742500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.810965 (E_RNA) where: Base-Base interactions energy: -914.838 where: short stacking energy: -400.376 Base-Backbone interact. energy: -0.300 local terms energy: -400.672921 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -72.166 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -59.065 tors. eta vs tors. theta energy: -120.453 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1258.628870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.628870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.092135 (E_RNA) where: Base-Base interactions energy: -869.158 where: short stacking energy: -377.638 Base-Backbone interact. energy: 0.383 local terms energy: -392.317673 where: bonds (distance) C4'-P energy: -74.195 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -89.288 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -110.459 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1223.443861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.443861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.771992 (E_RNA) where: Base-Base interactions energy: -846.790 where: short stacking energy: -365.285 Base-Backbone interact. energy: -0.441 local terms energy: -384.541119 where: bonds (distance) C4'-P energy: -68.480 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -81.675 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -114.732 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1177.809893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.809893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.940771 (E_RNA) where: Base-Base interactions energy: -802.811 where: short stacking energy: -350.106 Base-Backbone interact. energy: 0.911 local terms energy: -384.041427 where: bonds (distance) C4'-P energy: -71.792 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -77.719 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -106.275 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1149.975722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.975722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.313952 (E_RNA) where: Base-Base interactions energy: -803.516 where: short stacking energy: -341.853 Base-Backbone interact. energy: -2.109 local terms energy: -349.688593 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -75.702 flat angles P-C4'-P energy: -52.104 tors. eta vs tors. theta energy: -102.419 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1105.332862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.332862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.345679 (E_RNA) where: Base-Base interactions energy: -769.086 where: short stacking energy: -332.350 Base-Backbone interact. energy: -0.207 local terms energy: -344.053536 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -90.088 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1057.365452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.365452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.456827 (E_RNA) where: Base-Base interactions energy: -718.601 where: short stacking energy: -310.711 Base-Backbone interact. energy: -1.438 local terms energy: -344.418147 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -70.669 flat angles C4'-P-C4' energy: -69.264 flat angles P-C4'-P energy: -61.521 tors. eta vs tors. theta energy: -89.748 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -952.333005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.333005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.399790 (E_RNA) where: Base-Base interactions energy: -654.154 where: short stacking energy: -268.454 Base-Backbone interact. energy: 2.355 local terms energy: -307.601038 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -918.168787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.168787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.355296 (E_RNA) where: Base-Base interactions energy: -633.344 where: short stacking energy: -259.429 Base-Backbone interact. energy: -0.982 local terms energy: -286.029675 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -71.681 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -868.074203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.074203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.782517 (E_RNA) where: Base-Base interactions energy: -588.061 where: short stacking energy: -245.473 Base-Backbone interact. energy: 4.055 local terms energy: -288.776629 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -66.773 flat angles C4'-P-C4' energy: -66.408 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1318.787639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.787639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.809814 (E_RNA) where: Base-Base interactions energy: -902.725 where: short stacking energy: -399.230 Base-Backbone interact. energy: -1.047 local terms energy: -419.037707 where: bonds (distance) C4'-P energy: -66.921 bonds (distance) P-C4' energy: -77.183 flat angles C4'-P-C4' energy: -94.759 flat angles P-C4'-P energy: -61.439 tors. eta vs tors. theta energy: -118.736 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1256.355082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.355082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.955281 (E_RNA) where: Base-Base interactions energy: -857.875 where: short stacking energy: -382.398 Base-Backbone interact. energy: -0.857 local terms energy: -401.223422 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -94.705 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -111.495 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1199.461101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.461101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.944807 (E_RNA) where: Base-Base interactions energy: -837.180 where: short stacking energy: -366.622 Base-Backbone interact. energy: 0.356 local terms energy: -370.120752 where: bonds (distance) C4'-P energy: -65.549 bonds (distance) P-C4' energy: -67.553 flat angles C4'-P-C4' energy: -83.417 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -105.050 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1179.767459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.767459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.244879 (E_RNA) where: Base-Base interactions energy: -786.789 where: short stacking energy: -354.172 Base-Backbone interact. energy: -0.809 local terms energy: -396.647239 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -66.955 flat angles C4'-P-C4' energy: -83.454 flat angles P-C4'-P energy: -66.333 tors. eta vs tors. theta energy: -113.089 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1140.228687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.228687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.560188 (E_RNA) where: Base-Base interactions energy: -771.651 where: short stacking energy: -333.000 Base-Backbone interact. energy: 2.258 local terms energy: -375.166727 where: bonds (distance) C4'-P energy: -67.568 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -109.016 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1079.025599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.025599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.009100 (E_RNA) where: Base-Base interactions energy: -718.232 where: short stacking energy: -315.181 Base-Backbone interact. energy: 0.939 local terms energy: -365.716726 where: bonds (distance) C4'-P energy: -76.403 bonds (distance) P-C4' energy: -74.293 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -94.878 Dist. restrs. and SS energy: 3.984 (S_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: 194 Temperature: 1.200000 Total energy: -1039.519008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.519008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.417280 (E_RNA) where: Base-Base interactions energy: -699.687 where: short stacking energy: -302.571 Base-Backbone interact. energy: 1.190 local terms energy: -344.919786 where: bonds (distance) C4'-P energy: -64.198 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -54.963 tors. eta vs tors. theta energy: -88.727 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -950.672663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.672663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.217540 (E_RNA) where: Base-Base interactions energy: -663.429 where: short stacking energy: -278.132 Base-Backbone interact. energy: 2.924 local terms energy: -295.712355 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -73.991 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -904.581172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.581172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.693470 (E_RNA) where: Base-Base interactions energy: -612.895 where: short stacking energy: -252.856 Base-Backbone interact. energy: 0.728 local terms energy: -299.526146 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -61.254 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -865.326867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.326867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.177899 (E_RNA) where: Base-Base interactions energy: -591.944 where: short stacking energy: -259.472 Base-Backbone interact. energy: -0.184 local terms energy: -278.049180 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -68.207 flat angles C4'-P-C4' energy: -63.277 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1326.962151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.962151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.830628 (E_RNA) where: Base-Base interactions energy: -914.563 where: short stacking energy: -396.119 Base-Backbone interact. energy: -2.972 local terms energy: -412.296089 where: bonds (distance) C4'-P energy: -73.576 bonds (distance) P-C4' energy: -73.117 flat angles C4'-P-C4' energy: -86.988 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -121.236 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1253.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.243128 (E_RNA) where: Base-Base interactions energy: -864.064 where: short stacking energy: -379.265 Base-Backbone interact. energy: 0.729 local terms energy: -393.908899 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -73.080 flat angles C4'-P-C4' energy: -84.062 flat angles P-C4'-P energy: -60.986 tors. eta vs tors. theta energy: -110.065 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1196.437700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.437700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.433162 (E_RNA) where: Base-Base interactions energy: -845.509 where: short stacking energy: -350.743 Base-Backbone interact. energy: 1.471 local terms energy: -361.394941 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -75.424 flat angles C4'-P-C4' energy: -77.187 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -109.926 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1150.378900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.378900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.968766 (E_RNA) where: Base-Base interactions energy: -765.899 where: short stacking energy: -355.048 Base-Backbone interact. energy: 0.079 local terms energy: -388.148215 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -64.620 tors. eta vs tors. theta energy: -109.471 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1143.972214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.972214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.023968 (E_RNA) where: Base-Base interactions energy: -781.259 where: short stacking energy: -323.048 Base-Backbone interact. energy: 0.590 local terms energy: -367.354439 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -55.575 tors. eta vs tors. theta energy: -106.110 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1090.856363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.856363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.437489 (E_RNA) where: Base-Base interactions energy: -761.838 where: short stacking energy: -331.223 Base-Backbone interact. energy: 4.881 local terms energy: -338.480317 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -91.372 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1035.547747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.547747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.183604 (E_RNA) where: Base-Base interactions energy: -717.928 where: short stacking energy: -290.777 Base-Backbone interact. energy: -2.218 local terms energy: -326.038413 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -71.080 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -91.051 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -949.711813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.711813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.142931 (E_RNA) where: Base-Base interactions energy: -629.402 where: short stacking energy: -287.766 Base-Backbone interact. energy: 0.273 local terms energy: -324.013260 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -70.517 flat angles C4'-P-C4' energy: -64.607 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 3.431 (S_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: 195 Temperature: 1.300000 Total energy: -920.595855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.595855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.384953 (E_RNA) where: Base-Base interactions energy: -631.365 where: short stacking energy: -258.683 Base-Backbone interact. energy: 0.450 local terms energy: -292.470012 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -882.910318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.910318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.218652 (E_RNA) where: Base-Base interactions energy: -601.104 where: short stacking energy: -266.517 Base-Backbone interact. energy: -0.834 local terms energy: -286.280391 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -68.283 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1321.460621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.460621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.787807 (E_RNA) where: Base-Base interactions energy: -918.992 where: short stacking energy: -399.183 Base-Backbone interact. energy: -0.288 local terms energy: -405.507916 where: bonds (distance) C4'-P energy: -68.541 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -82.127 flat angles P-C4'-P energy: -63.264 tors. eta vs tors. theta energy: -123.273 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1242.144693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.144693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.199370 (E_RNA) where: Base-Base interactions energy: -849.888 where: short stacking energy: -387.521 Base-Backbone interact. energy: -1.220 local terms energy: -396.090996 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -75.727 flat angles C4'-P-C4' energy: -74.678 flat angles P-C4'-P energy: -61.418 tors. eta vs tors. theta energy: -117.373 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1202.063302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.063302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.178950 (E_RNA) where: Base-Base interactions energy: -830.481 where: short stacking energy: -340.185 Base-Backbone interact. energy: -0.704 local terms energy: -380.993339 where: bonds (distance) C4'-P energy: -69.414 bonds (distance) P-C4' energy: -76.572 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -100.587 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1175.589956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.589956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.353122 (E_RNA) where: Base-Base interactions energy: -799.346 where: short stacking energy: -349.771 Base-Backbone interact. energy: -1.280 local terms energy: -377.726835 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -80.296 flat angles C4'-P-C4' energy: -83.420 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -102.165 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1121.215684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.215684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.455635 (E_RNA) where: Base-Base interactions energy: -788.926 where: short stacking energy: -321.704 Base-Backbone interact. energy: 2.324 local terms energy: -338.853617 where: bonds (distance) C4'-P energy: -65.512 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -93.447 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1053.265021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.265021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.754910 (E_RNA) where: Base-Base interactions energy: -718.036 where: short stacking energy: -295.979 Base-Backbone interact. energy: 0.058 local terms energy: -339.776613 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -90.956 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1035.689686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.689686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.569514 (E_RNA) where: Base-Base interactions energy: -723.308 where: short stacking energy: -289.993 Base-Backbone interact. energy: -2.638 local terms energy: -314.623950 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: 4.880 (S_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: 196 Temperature: 1.250000 Total energy: -980.632846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.632846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.083286 (E_RNA) where: Base-Base interactions energy: -656.255 where: short stacking energy: -275.300 Base-Backbone interact. energy: 0.487 local terms energy: -331.315574 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -72.212 flat angles C4'-P-C4' energy: -70.109 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -79.396 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -921.992838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.992838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.888263 (E_RNA) where: Base-Base interactions energy: -619.913 where: short stacking energy: -276.154 Base-Backbone interact. energy: -0.814 local terms energy: -304.161166 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -45.613 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -880.032340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.032340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.887399 (E_RNA) where: Base-Base interactions energy: -612.496 where: short stacking energy: -228.274 Base-Backbone interact. energy: -2.197 local terms energy: -267.194316 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1321.336421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.336421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.591825 (E_RNA) where: Base-Base interactions energy: -910.382 where: short stacking energy: -390.030 Base-Backbone interact. energy: -0.452 local terms energy: -414.757976 where: bonds (distance) C4'-P energy: -82.941 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -80.988 flat angles P-C4'-P energy: -59.387 tors. eta vs tors. theta energy: -120.537 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1246.599778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.599778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.279157 (E_RNA) where: Base-Base interactions energy: -844.188 where: short stacking energy: -372.924 Base-Backbone interact. energy: -1.337 local terms energy: -404.754199 where: bonds (distance) C4'-P energy: -80.040 bonds (distance) P-C4' energy: -72.386 flat angles C4'-P-C4' energy: -91.531 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -119.022 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1189.486945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.486945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.103522 (E_RNA) where: Base-Base interactions energy: -816.757 where: short stacking energy: -351.489 Base-Backbone interact. energy: -0.754 local terms energy: -379.592057 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -80.443 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -103.210 Dist. restrs. and SS energy: 7.617 (S_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: 197 Temperature: 1.050000 Total energy: -1161.568006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.568006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.019614 (E_RNA) where: Base-Base interactions energy: -785.175 where: short stacking energy: -346.565 Base-Backbone interact. energy: -1.356 local terms energy: -380.487849 where: bonds (distance) C4'-P energy: -78.789 bonds (distance) P-C4' energy: -70.443 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -58.787 tors. eta vs tors. theta energy: -100.801 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1138.978563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.978563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.501817 (E_RNA) where: Base-Base interactions energy: -766.999 where: short stacking energy: -315.358 Base-Backbone interact. energy: -0.176 local terms energy: -375.326258 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -74.285 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -59.711 tors. eta vs tors. theta energy: -98.629 Dist. restrs. and SS energy: 3.523 (S_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: 197 Temperature: 1.150000 Total energy: -1043.491778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.491778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.249663 (E_RNA) where: Base-Base interactions energy: -721.567 where: short stacking energy: -309.604 Base-Backbone interact. energy: -1.480 local terms energy: -325.202008 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -93.824 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1049.803547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.803547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.555457 (E_RNA) where: Base-Base interactions energy: -717.142 where: short stacking energy: -309.841 Base-Backbone interact. energy: 1.397 local terms energy: -338.810435 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -66.791 flat angles C4'-P-C4' energy: -74.083 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -994.534253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.534253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.008394 (E_RNA) where: Base-Base interactions energy: -670.530 where: short stacking energy: -295.102 Base-Backbone interact. energy: -0.618 local terms energy: -329.860181 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -90.433 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -935.481823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.481823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.855594 (E_RNA) where: Base-Base interactions energy: -656.549 where: short stacking energy: -263.029 Base-Backbone interact. energy: 3.192 local terms energy: -284.498967 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -893.411202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.411202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.204558 (E_RNA) where: Base-Base interactions energy: -620.600 where: short stacking energy: -250.363 Base-Backbone interact. energy: 0.305 local terms energy: -274.909332 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1332.649967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.649967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.829757 (E_RNA) where: Base-Base interactions energy: -927.400 where: short stacking energy: -391.000 Base-Backbone interact. energy: -0.229 local terms energy: -408.200669 where: bonds (distance) C4'-P energy: -73.013 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -84.790 flat angles P-C4'-P energy: -65.623 tors. eta vs tors. theta energy: -120.141 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1244.272617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.272617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.529539 (E_RNA) where: Base-Base interactions energy: -853.587 where: short stacking energy: -372.824 Base-Backbone interact. energy: -1.639 local terms energy: -393.304111 where: bonds (distance) C4'-P energy: -76.135 bonds (distance) P-C4' energy: -71.420 flat angles C4'-P-C4' energy: -84.654 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -117.749 Dist. restrs. and SS energy: 4.257 (S_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: 198 Temperature: 1.000000 Total energy: -1205.994186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.994186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.990986 (E_RNA) where: Base-Base interactions energy: -827.209 where: short stacking energy: -362.588 Base-Backbone interact. energy: -1.016 local terms energy: -386.766160 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -74.735 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -112.892 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1172.007133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.007133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.118937 (E_RNA) where: Base-Base interactions energy: -789.231 where: short stacking energy: -347.118 Base-Backbone interact. energy: 0.465 local terms energy: -388.352397 where: bonds (distance) C4'-P energy: -77.806 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -76.140 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -112.770 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1172.575374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.575374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.468668 (E_RNA) where: Base-Base interactions energy: -813.564 where: short stacking energy: -323.531 Base-Backbone interact. energy: 1.204 local terms energy: -362.108637 where: bonds (distance) C4'-P energy: -76.674 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -74.297 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: -93.721 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1103.448147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.448147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.893821 (E_RNA) where: Base-Base interactions energy: -754.550 where: short stacking energy: -325.720 Base-Backbone interact. energy: 0.723 local terms energy: -354.067193 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -52.666 tors. eta vs tors. theta energy: -100.133 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1019.531036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.531036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.100132 (E_RNA) where: Base-Base interactions energy: -697.981 where: short stacking energy: -283.997 Base-Backbone interact. energy: -2.448 local terms energy: -323.671360 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -63.592 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -58.433 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1007.082225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.082225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.739686 (E_RNA) where: Base-Base interactions energy: -689.094 where: short stacking energy: -294.546 Base-Backbone interact. energy: -0.768 local terms energy: -320.878204 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -65.427 flat angles C4'-P-C4' energy: -69.112 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -936.437828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.437828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.243645 (E_RNA) where: Base-Base interactions energy: -633.733 where: short stacking energy: -257.663 Base-Backbone interact. energy: -2.379 local terms energy: -304.131137 where: bonds (distance) C4'-P energy: -64.405 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -886.122714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.122714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.995097 (E_RNA) where: Base-Base interactions energy: -610.496 where: short stacking energy: -243.724 Base-Backbone interact. energy: -1.383 local terms energy: -278.116280 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1297.598531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.598531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.376514 (E_RNA) where: Base-Base interactions energy: -907.705 where: short stacking energy: -382.693 Base-Backbone interact. energy: 1.086 local terms energy: -394.757107 where: bonds (distance) C4'-P energy: -70.936 bonds (distance) P-C4' energy: -73.929 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -114.000 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1245.295472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.295472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.850686 (E_RNA) where: Base-Base interactions energy: -866.985 where: short stacking energy: -368.684 Base-Backbone interact. energy: -1.786 local terms energy: -381.080166 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -77.003 flat angles C4'-P-C4' energy: -69.226 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -107.885 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1205.669728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.669728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.984051 (E_RNA) where: Base-Base interactions energy: -833.794 where: short stacking energy: -324.006 Base-Backbone interact. energy: 0.902 local terms energy: -381.091743 where: bonds (distance) C4'-P energy: -75.000 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -77.023 flat angles P-C4'-P energy: -59.787 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1168.074169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.074169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.075087 (E_RNA) where: Base-Base interactions energy: -789.577 where: short stacking energy: -349.088 Base-Backbone interact. energy: -0.989 local terms energy: -381.508871 where: bonds (distance) C4'-P energy: -66.578 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -80.432 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -118.741 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1150.188346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.188346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.529347 (E_RNA) where: Base-Base interactions energy: -800.457 where: short stacking energy: -339.589 Base-Backbone interact. energy: 1.199 local terms energy: -355.271565 where: bonds (distance) C4'-P energy: -59.272 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -109.251 Dist. restrs. and SS energy: 4.341 (S_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: 199 Temperature: 1.150000 Total energy: -1099.585231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.585231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.147177 (E_RNA) where: Base-Base interactions energy: -730.727 where: short stacking energy: -304.825 Base-Backbone interact. energy: 0.323 local terms energy: -372.743011 where: bonds (distance) C4'-P energy: -66.711 bonds (distance) P-C4' energy: -76.056 flat angles C4'-P-C4' energy: -73.665 flat angles P-C4'-P energy: -62.012 tors. eta vs tors. theta energy: -94.299 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1046.052089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.052089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.255781 (E_RNA) where: Base-Base interactions energy: -714.274 where: short stacking energy: -301.982 Base-Backbone interact. energy: -1.468 local terms energy: -334.513532 where: bonds (distance) C4'-P energy: -61.998 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -91.845 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1014.642558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.642558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.123986 (E_RNA) where: Base-Base interactions energy: -687.519 where: short stacking energy: -279.424 Base-Backbone interact. energy: -0.212 local terms energy: -331.392188 where: bonds (distance) C4'-P energy: -66.414 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: 4.481 (S_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: 199 Temperature: 1.300000 Total energy: -931.352488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.352488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.253605 (E_RNA) where: Base-Base interactions energy: -642.509 where: short stacking energy: -264.848 Base-Backbone interact. energy: 0.826 local terms energy: -292.570947 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -910.744258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.744258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.519044 (E_RNA) where: Base-Base interactions energy: -620.838 where: short stacking energy: -270.977 Base-Backbone interact. energy: 0.440 local terms energy: -292.121520 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1309.765184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.765184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.718075 (E_RNA) where: Base-Base interactions energy: -907.939 where: short stacking energy: -380.216 Base-Backbone interact. energy: 1.879 local terms energy: -409.657770 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -80.754 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -112.012 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1257.550143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.550143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.910272 (E_RNA) where: Base-Base interactions energy: -857.595 where: short stacking energy: -380.889 Base-Backbone interact. energy: -2.517 local terms energy: -401.797747 where: bonds (distance) C4'-P energy: -75.818 bonds (distance) P-C4' energy: -72.821 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -58.589 tors. eta vs tors. theta energy: -112.957 Dist. restrs. and SS energy: 4.360 (S_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: 200 Temperature: 1.000000 Total energy: -1229.681841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.681841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.721645 (E_RNA) where: Base-Base interactions energy: -821.004 where: short stacking energy: -359.695 Base-Backbone interact. energy: -0.516 local terms energy: -418.201545 where: bonds (distance) C4'-P energy: -64.939 bonds (distance) P-C4' energy: -85.190 flat angles C4'-P-C4' energy: -85.113 flat angles P-C4'-P energy: -63.181 tors. eta vs tors. theta energy: -119.779 Dist. restrs. and SS energy: 10.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1160.505045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.505045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.116980 (E_RNA) where: Base-Base interactions energy: -790.906 where: short stacking energy: -341.696 Base-Backbone interact. energy: -0.172 local terms energy: -378.038985 where: bonds (distance) C4'-P energy: -70.420 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -61.666 tors. eta vs tors. theta energy: -94.949 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1124.022972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.022972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.230256 (E_RNA) where: Base-Base interactions energy: -763.143 where: short stacking energy: -335.804 Base-Backbone interact. energy: -0.667 local terms energy: -363.420433 where: bonds (distance) C4'-P energy: -68.801 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -74.666 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -106.002 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1118.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.613881 (E_RNA) where: Base-Base interactions energy: -752.999 where: short stacking energy: -312.407 Base-Backbone interact. energy: -1.320 local terms energy: -367.294369 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -68.444 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -56.849 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1023.573580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.573580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.765134 (E_RNA) where: Base-Base interactions energy: -688.640 where: short stacking energy: -288.945 Base-Backbone interact. energy: -2.838 local terms energy: -334.287332 where: bonds (distance) C4'-P energy: -63.766 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -80.266 flat angles P-C4'-P energy: -54.249 tors. eta vs tors. theta energy: -71.561 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1006.683800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.683800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.751761 (E_RNA) where: Base-Base interactions energy: -688.091 where: short stacking energy: -277.940 Base-Backbone interact. energy: 0.934 local terms energy: -321.595300 where: bonds (distance) C4'-P energy: -72.481 bonds (distance) P-C4' energy: -66.587 flat angles C4'-P-C4' energy: -65.312 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -78.809 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -931.572699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.572699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.166025 (E_RNA) where: Base-Base interactions energy: -633.006 where: short stacking energy: -263.506 Base-Backbone interact. energy: 4.887 local terms energy: -307.047168 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -67.706 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -885.345151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.345151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.351683 (E_RNA) where: Base-Base interactions energy: -595.048 where: short stacking energy: -236.312 Base-Backbone interact. energy: -0.529 local terms energy: -291.774972 where: bonds (distance) C4'-P energy: -68.771 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1325.528109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.528109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.714604 (E_RNA) where: Base-Base interactions energy: -925.695 where: short stacking energy: -392.731 Base-Backbone interact. energy: 1.328 local terms energy: -407.347608 where: bonds (distance) C4'-P energy: -71.535 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -82.488 flat angles P-C4'-P energy: -54.656 tors. eta vs tors. theta energy: -119.580 Dist. restrs. and SS energy: 6.186 (S_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: 201 Temperature: 0.950000 Total energy: -1270.078508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.078508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.947206 (E_RNA) where: Base-Base interactions energy: -884.248 where: short stacking energy: -395.890 Base-Backbone interact. energy: 1.034 local terms energy: -397.733013 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -84.568 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -120.643 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1205.784858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.784858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.646099 (E_RNA) where: Base-Base interactions energy: -843.871 where: short stacking energy: -362.467 Base-Backbone interact. energy: 3.557 local terms energy: -370.331593 where: bonds (distance) C4'-P energy: -71.452 bonds (distance) P-C4' energy: -68.134 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -102.136 Dist. restrs. and SS energy: 4.861 (S_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: 201 Temperature: 1.050000 Total energy: -1173.019158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.019158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.598906 (E_RNA) where: Base-Base interactions energy: -798.318 where: short stacking energy: -346.654 Base-Backbone interact. energy: 0.178 local terms energy: -379.458720 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -78.122 flat angles C4'-P-C4' energy: -86.697 flat angles P-C4'-P energy: -60.125 tors. eta vs tors. theta energy: -98.262 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1172.247831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.247831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.789725 (E_RNA) where: Base-Base interactions energy: -820.691 where: short stacking energy: -358.808 Base-Backbone interact. energy: 0.030 local terms energy: -361.129062 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -63.396 flat angles C4'-P-C4' energy: -74.331 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -101.787 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1094.848046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.848046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.300751 (E_RNA) where: Base-Base interactions energy: -747.585 where: short stacking energy: -312.673 Base-Backbone interact. energy: 3.322 local terms energy: -354.037562 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -51.706 tors. eta vs tors. theta energy: -83.322 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1014.447318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.447318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.765310 (E_RNA) where: Base-Base interactions energy: -690.741 where: short stacking energy: -299.358 Base-Backbone interact. energy: -2.274 local terms energy: -323.750333 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -967.290457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.290457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.080232 (E_RNA) where: Base-Base interactions energy: -660.399 where: short stacking energy: -269.225 Base-Backbone interact. energy: 2.127 local terms energy: -310.808181 where: bonds (distance) C4'-P energy: -66.634 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -72.152 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -970.720945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.720945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.735028 (E_RNA) where: Base-Base interactions energy: -679.074 where: short stacking energy: -283.896 Base-Backbone interact. energy: 0.187 local terms energy: -295.847966 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -80.045 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -924.074721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.074721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.387998 (E_RNA) where: Base-Base interactions energy: -660.933 where: short stacking energy: -277.219 Base-Backbone interact. energy: 0.303 local terms energy: -264.757503 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -85.047 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1318.355837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.355837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.777192 (E_RNA) where: Base-Base interactions energy: -922.656 where: short stacking energy: -393.459 Base-Backbone interact. energy: 0.802 local terms energy: -403.923477 where: bonds (distance) C4'-P energy: -73.658 bonds (distance) P-C4' energy: -73.614 flat angles C4'-P-C4' energy: -85.489 flat angles P-C4'-P energy: -56.911 tors. eta vs tors. theta energy: -114.252 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1264.299708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.299708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.278379 (E_RNA) where: Base-Base interactions energy: -879.675 where: short stacking energy: -405.545 Base-Backbone interact. energy: 0.174 local terms energy: -392.777997 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -83.097 flat angles P-C4'-P energy: -53.321 tors. eta vs tors. theta energy: -123.101 Dist. restrs. and SS energy: 7.979 (S_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: 202 Temperature: 1.000000 Total energy: -1196.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.283189 (E_RNA) where: Base-Base interactions energy: -818.178 where: short stacking energy: -349.282 Base-Backbone interact. energy: -3.650 local terms energy: -379.455133 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -75.497 flat angles C4'-P-C4' energy: -88.146 flat angles P-C4'-P energy: -54.154 tors. eta vs tors. theta energy: -104.507 Dist. restrs. and SS energy: 4.728 (S_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: 202 Temperature: 1.050000 Total energy: -1208.686065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.686065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.079394 (E_RNA) where: Base-Base interactions energy: -831.825 where: short stacking energy: -355.525 Base-Backbone interact. energy: 0.441 local terms energy: -381.695470 where: bonds (distance) C4'-P energy: -73.816 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -56.823 tors. eta vs tors. theta energy: -102.874 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1124.454508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.454508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.997039 (E_RNA) where: Base-Base interactions energy: -747.633 where: short stacking energy: -310.049 Base-Backbone interact. energy: -0.413 local terms energy: -382.950968 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -78.237 flat angles C4'-P-C4' energy: -83.261 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -95.999 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1116.195322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.195322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.839822 (E_RNA) where: Base-Base interactions energy: -767.748 where: short stacking energy: -323.654 Base-Backbone interact. energy: 2.689 local terms energy: -353.780861 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -83.293 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -95.582 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1018.733793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.733793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.047314 (E_RNA) where: Base-Base interactions energy: -686.138 where: short stacking energy: -281.592 Base-Backbone interact. energy: 1.058 local terms energy: -335.967372 where: bonds (distance) C4'-P energy: -65.445 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -70.709 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -92.508 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1012.626378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.626378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.318291 (E_RNA) where: Base-Base interactions energy: -696.425 where: short stacking energy: -289.904 Base-Backbone interact. energy: -0.842 local terms energy: -323.050811 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -76.597 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -84.845 Dist. restrs. and SS energy: 7.692 (S_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: 202 Temperature: 1.300000 Total energy: -922.181657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.181657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.778149 (E_RNA) where: Base-Base interactions energy: -639.274 where: short stacking energy: -257.449 Base-Backbone interact. energy: 0.483 local terms energy: -285.987368 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -883.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.608151 (E_RNA) where: Base-Base interactions energy: -577.012 where: short stacking energy: -247.740 Base-Backbone interact. energy: -1.283 local terms energy: -309.313065 where: bonds (distance) C4'-P energy: -68.211 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1337.732781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.732781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.820617 (E_RNA) where: Base-Base interactions energy: -929.351 where: short stacking energy: -395.130 Base-Backbone interact. energy: 2.221 local terms energy: -419.690939 where: bonds (distance) C4'-P energy: -86.834 bonds (distance) P-C4' energy: -79.503 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -58.460 tors. eta vs tors. theta energy: -116.505 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1238.414384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.414384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.980093 (E_RNA) where: Base-Base interactions energy: -846.306 where: short stacking energy: -356.009 Base-Backbone interact. energy: -2.190 local terms energy: -394.484096 where: bonds (distance) C4'-P energy: -79.235 bonds (distance) P-C4' energy: -78.803 flat angles C4'-P-C4' energy: -84.955 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -105.143 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1225.325813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.325813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.893516 (E_RNA) where: Base-Base interactions energy: -849.574 where: short stacking energy: -377.240 Base-Backbone interact. energy: 2.119 local terms energy: -389.438194 where: bonds (distance) C4'-P energy: -64.004 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -75.873 flat angles P-C4'-P energy: -65.097 tors. eta vs tors. theta energy: -124.401 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1180.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.730628 (E_RNA) where: Base-Base interactions energy: -812.575 where: short stacking energy: -343.336 Base-Backbone interact. energy: -2.620 local terms energy: -370.535051 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -71.631 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -101.560 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1136.414325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.414325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.903663 (E_RNA) where: Base-Base interactions energy: -782.803 where: short stacking energy: -338.286 Base-Backbone interact. energy: -0.540 local terms energy: -362.560569 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -105.386 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1063.468023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.468023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.311154 (E_RNA) where: Base-Base interactions energy: -736.559 where: short stacking energy: -324.933 Base-Backbone interact. energy: -1.162 local terms energy: -329.590317 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -107.324 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -979.237538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.237538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.037417 (E_RNA) where: Base-Base interactions energy: -658.962 where: short stacking energy: -286.423 Base-Backbone interact. energy: -1.101 local terms energy: -319.974804 where: bonds (distance) C4'-P energy: -72.230 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -75.781 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1002.084522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.084522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.869192 (E_RNA) where: Base-Base interactions energy: -703.041 where: short stacking energy: -293.181 Base-Backbone interact. energy: 0.048 local terms energy: -301.876573 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -88.212 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -921.703808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.703808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.111560 (E_RNA) where: Base-Base interactions energy: -628.533 where: short stacking energy: -275.713 Base-Backbone interact. energy: 0.471 local terms energy: -298.049381 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -79.983 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -886.503808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.503808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.005270 (E_RNA) where: Base-Base interactions energy: -615.998 where: short stacking energy: -273.921 Base-Backbone interact. energy: 1.632 local terms energy: -274.639296 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1321.411432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.411432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.583199 (E_RNA) where: Base-Base interactions energy: -912.564 where: short stacking energy: -410.086 Base-Backbone interact. energy: 1.919 local terms energy: -415.937820 where: bonds (distance) C4'-P energy: -70.543 bonds (distance) P-C4' energy: -76.691 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -64.116 tors. eta vs tors. theta energy: -122.585 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1219.628168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.628168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.575775 (E_RNA) where: Base-Base interactions energy: -816.159 where: short stacking energy: -349.123 Base-Backbone interact. energy: -2.118 local terms energy: -404.298793 where: bonds (distance) C4'-P energy: -79.500 bonds (distance) P-C4' energy: -79.470 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -111.669 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1229.005817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.005817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.367734 (E_RNA) where: Base-Base interactions energy: -844.162 where: short stacking energy: -379.652 Base-Backbone interact. energy: -1.786 local terms energy: -392.419220 where: bonds (distance) C4'-P energy: -76.324 bonds (distance) P-C4' energy: -72.064 flat angles C4'-P-C4' energy: -82.885 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -115.873 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1197.783283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.783283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.331634 (E_RNA) where: Base-Base interactions energy: -822.530 where: short stacking energy: -362.400 Base-Backbone interact. energy: -0.808 local terms energy: -378.993885 where: bonds (distance) C4'-P energy: -66.146 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -82.951 flat angles P-C4'-P energy: -52.940 tors. eta vs tors. theta energy: -108.650 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1115.592258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.592258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.209318 (E_RNA) where: Base-Base interactions energy: -781.548 where: short stacking energy: -328.601 Base-Backbone interact. energy: -1.079 local terms energy: -340.582025 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -75.440 flat angles C4'-P-C4' energy: -65.603 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -95.028 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1046.395390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.395390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.479724 (E_RNA) where: Base-Base interactions energy: -706.469 where: short stacking energy: -302.643 Base-Backbone interact. energy: 1.493 local terms energy: -345.503257 where: bonds (distance) C4'-P energy: -60.803 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -53.391 tors. eta vs tors. theta energy: -92.217 Dist. restrs. and SS energy: 4.084 (S_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: 204 Temperature: 1.200000 Total energy: -968.995569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.995569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.142348 (E_RNA) where: Base-Base interactions energy: -640.962 where: short stacking energy: -287.454 Base-Backbone interact. energy: 0.032 local terms energy: -331.211779 where: bonds (distance) C4'-P energy: -66.108 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -954.950983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.950983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.290387 (E_RNA) where: Base-Base interactions energy: -636.495 where: short stacking energy: -254.392 Base-Backbone interact. energy: -1.305 local terms energy: -318.490371 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -928.105409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.105409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.186331 (E_RNA) where: Base-Base interactions energy: -631.728 where: short stacking energy: -266.226 Base-Backbone interact. energy: -0.138 local terms energy: -299.320187 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 3.081 (S_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: 204 Temperature: 1.350000 Total energy: -911.616080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.616080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.681460 (E_RNA) where: Base-Base interactions energy: -615.192 where: short stacking energy: -264.776 Base-Backbone interact. energy: 4.701 local terms energy: -308.190729 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -64.868 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -84.993 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1300.735457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.735457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.559072 (E_RNA) where: Base-Base interactions energy: -895.474 where: short stacking energy: -387.461 Base-Backbone interact. energy: -0.737 local terms energy: -412.348124 where: bonds (distance) C4'-P energy: -76.073 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -88.332 flat angles P-C4'-P energy: -57.156 tors. eta vs tors. theta energy: -120.983 Dist. restrs. and SS energy: 7.824 (S_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: 205 Temperature: 0.950000 Total energy: -1241.767044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.767044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.519619 (E_RNA) where: Base-Base interactions energy: -837.811 where: short stacking energy: -381.147 Base-Backbone interact. energy: -1.619 local terms energy: -412.089663 where: bonds (distance) C4'-P energy: -76.674 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -84.906 flat angles P-C4'-P energy: -62.850 tors. eta vs tors. theta energy: -119.352 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1215.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.299563 (E_RNA) where: Base-Base interactions energy: -847.453 where: short stacking energy: -353.348 Base-Backbone interact. energy: -0.163 local terms energy: -371.684537 where: bonds (distance) C4'-P energy: -77.818 bonds (distance) P-C4' energy: -61.651 flat angles C4'-P-C4' energy: -79.614 flat angles P-C4'-P energy: -53.459 tors. eta vs tors. theta energy: -99.142 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1168.778358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.778358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.887818 (E_RNA) where: Base-Base interactions energy: -800.309 where: short stacking energy: -356.872 Base-Backbone interact. energy: -0.897 local terms energy: -377.681438 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -66.800 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -108.862 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1163.433023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.433023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.267862 (E_RNA) where: Base-Base interactions energy: -805.316 where: short stacking energy: -366.588 Base-Backbone interact. energy: 0.164 local terms energy: -362.116393 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -110.540 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1060.480326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.480326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.746447 (E_RNA) where: Base-Base interactions energy: -706.567 where: short stacking energy: -298.054 Base-Backbone interact. energy: -1.454 local terms energy: -358.725161 where: bonds (distance) C4'-P energy: -70.081 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -79.958 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1027.359183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.359183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.284301 (E_RNA) where: Base-Base interactions energy: -704.822 where: short stacking energy: -291.999 Base-Backbone interact. energy: -0.021 local terms energy: -325.441396 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -69.090 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -946.424905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.424905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.314989 (E_RNA) where: Base-Base interactions energy: -627.410 where: short stacking energy: -266.647 Base-Backbone interact. energy: -1.850 local terms energy: -319.054083 where: bonds (distance) C4'-P energy: -69.585 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -931.616827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.616827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.363227 (E_RNA) where: Base-Base interactions energy: -636.640 where: short stacking energy: -277.436 Base-Backbone interact. energy: -0.888 local terms energy: -300.834976 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -69.816 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -899.653159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.653159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.793950 (E_RNA) where: Base-Base interactions energy: -610.748 where: short stacking energy: -262.470 Base-Backbone interact. energy: -0.949 local terms energy: -289.096746 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1302.363116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.363116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.818207 (E_RNA) where: Base-Base interactions energy: -901.869 where: short stacking energy: -395.734 Base-Backbone interact. energy: -1.089 local terms energy: -406.859942 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -86.616 flat angles P-C4'-P energy: -65.494 tors. eta vs tors. theta energy: -118.417 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1262.835389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.835389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.549916 (E_RNA) where: Base-Base interactions energy: -865.713 where: short stacking energy: -388.691 Base-Backbone interact. energy: -0.772 local terms energy: -406.064856 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -75.431 flat angles C4'-P-C4' energy: -85.722 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -122.354 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1203.246616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.246616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.520348 (E_RNA) where: Base-Base interactions energy: -841.015 where: short stacking energy: -357.193 Base-Backbone interact. energy: -1.057 local terms energy: -364.448866 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -79.482 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -111.240 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1157.409228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.409228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.564006 (E_RNA) where: Base-Base interactions energy: -800.224 where: short stacking energy: -343.972 Base-Backbone interact. energy: -0.431 local terms energy: -369.908740 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -110.953 Dist. restrs. and SS energy: 13.155 (S_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: 206 Temperature: 1.100000 Total energy: -1150.717555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.717555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.310682 (E_RNA) where: Base-Base interactions energy: -789.171 where: short stacking energy: -339.428 Base-Backbone interact. energy: 0.231 local terms energy: -365.370944 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -71.496 flat angles P-C4'-P energy: -62.364 tors. eta vs tors. theta energy: -96.126 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1076.520534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.520534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.733356 (E_RNA) where: Base-Base interactions energy: -733.331 where: short stacking energy: -311.558 Base-Backbone interact. energy: -0.854 local terms energy: -345.547900 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -77.915 flat angles P-C4'-P energy: -52.065 tors. eta vs tors. theta energy: -91.799 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -974.423068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.423068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.278632 (E_RNA) where: Base-Base interactions energy: -653.744 where: short stacking energy: -278.164 Base-Backbone interact. energy: -0.512 local terms energy: -326.023517 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -74.081 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -88.161 Dist. restrs. and SS energy: 5.856 (S_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: 206 Temperature: 1.250000 Total energy: -982.540132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.540132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.984384 (E_RNA) where: Base-Base interactions energy: -683.967 where: short stacking energy: -288.021 Base-Backbone interact. energy: -1.043 local terms energy: -303.974213 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -917.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.897133 (E_RNA) where: Base-Base interactions energy: -624.077 where: short stacking energy: -265.007 Base-Backbone interact. energy: -0.495 local terms energy: -296.324692 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -67.623 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -911.566624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.566624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.712425 (E_RNA) where: Base-Base interactions energy: -643.838 where: short stacking energy: -270.717 Base-Backbone interact. energy: 0.656 local terms energy: -272.531062 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1292.645579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.645579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.239751 (E_RNA) where: Base-Base interactions energy: -904.199 where: short stacking energy: -389.106 Base-Backbone interact. energy: -1.065 local terms energy: -395.975296 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -85.724 flat angles P-C4'-P energy: -60.801 tors. eta vs tors. theta energy: -109.457 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1238.298563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.298563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.971015 (E_RNA) where: Base-Base interactions energy: -850.637 where: short stacking energy: -381.092 Base-Backbone interact. energy: 0.183 local terms energy: -390.516916 where: bonds (distance) C4'-P energy: -67.235 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -88.340 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -118.733 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1229.901613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.901613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.906045 (E_RNA) where: Base-Base interactions energy: -832.975 where: short stacking energy: -377.471 Base-Backbone interact. energy: -1.223 local terms energy: -407.708074 where: bonds (distance) C4'-P energy: -66.862 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -84.184 flat angles P-C4'-P energy: -56.845 tors. eta vs tors. theta energy: -123.426 Dist. restrs. and SS energy: 12.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1203.314420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.314420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.346573 (E_RNA) where: Base-Base interactions energy: -842.037 where: short stacking energy: -390.377 Base-Backbone interact. energy: -0.793 local terms energy: -364.516634 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -114.481 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1129.549387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.549387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.537545 (E_RNA) where: Base-Base interactions energy: -773.231 where: short stacking energy: -337.097 Base-Backbone interact. energy: -0.049 local terms energy: -369.258205 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -65.319 tors. eta vs tors. theta energy: -110.533 Dist. restrs. and SS energy: 12.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1079.008926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.008926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.584981 (E_RNA) where: Base-Base interactions energy: -724.399 where: short stacking energy: -320.171 Base-Backbone interact. energy: -0.730 local terms energy: -358.456214 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -73.536 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -103.812 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1062.915713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.915713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.775220 (E_RNA) where: Base-Base interactions energy: -734.858 where: short stacking energy: -322.210 Base-Backbone interact. energy: 0.604 local terms energy: -332.521727 where: bonds (distance) C4'-P energy: -71.204 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -90.083 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -994.309425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.309425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.618409 (E_RNA) where: Base-Base interactions energy: -672.479 where: short stacking energy: -273.677 Base-Backbone interact. energy: -0.998 local terms energy: -328.141216 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -97.004 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -908.707955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.707955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.967111 (E_RNA) where: Base-Base interactions energy: -607.848 where: short stacking energy: -234.564 Base-Backbone interact. energy: 0.725 local terms energy: -306.843874 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -65.869 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -920.078260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.078260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.856677 (E_RNA) where: Base-Base interactions energy: -632.725 where: short stacking energy: -273.953 Base-Backbone interact. energy: 0.298 local terms energy: -289.429731 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1265.335143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.335143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.184171 (E_RNA) where: Base-Base interactions energy: -869.957 where: short stacking energy: -396.389 Base-Backbone interact. energy: 0.473 local terms energy: -399.699693 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -78.579 flat angles C4'-P-C4' energy: -86.876 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -122.791 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1276.295408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.295408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.208830 (E_RNA) where: Base-Base interactions energy: -897.807 where: short stacking energy: -394.805 Base-Backbone interact. energy: 3.999 local terms energy: -391.401579 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -77.197 flat angles C4'-P-C4' energy: -79.489 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -114.584 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1220.354966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.354966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.188421 (E_RNA) where: Base-Base interactions energy: -848.109 where: short stacking energy: -386.766 Base-Backbone interact. energy: -0.980 local terms energy: -377.099740 where: bonds (distance) C4'-P energy: -67.970 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -82.973 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -113.489 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1215.285422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.285422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.145874 (E_RNA) where: Base-Base interactions energy: -824.856 where: short stacking energy: -353.756 Base-Backbone interact. energy: -0.298 local terms energy: -400.992265 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -75.583 flat angles C4'-P-C4' energy: -81.933 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -113.542 Dist. restrs. and SS energy: 10.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1118.877975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.877975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.688840 (E_RNA) where: Base-Base interactions energy: -774.324 where: short stacking energy: -336.767 Base-Backbone interact. energy: -0.039 local terms energy: -356.325096 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -83.012 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -102.983 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1083.198266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.198266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.467835 (E_RNA) where: Base-Base interactions energy: -719.731 where: short stacking energy: -309.959 Base-Backbone interact. energy: -1.115 local terms energy: -366.621118 where: bonds (distance) C4'-P energy: -65.472 bonds (distance) P-C4' energy: -72.683 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -102.891 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1056.229044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.229044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.600709 (E_RNA) where: Base-Base interactions energy: -741.335 where: short stacking energy: -327.599 Base-Backbone interact. energy: -1.432 local terms energy: -319.833232 where: bonds (distance) C4'-P energy: -60.295 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -89.226 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -985.282568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.282568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.698008 (E_RNA) where: Base-Base interactions energy: -699.544 where: short stacking energy: -273.115 Base-Backbone interact. energy: 1.920 local terms energy: -293.074279 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -80.075 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -964.667887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.667887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.340530 (E_RNA) where: Base-Base interactions energy: -651.133 where: short stacking energy: -263.707 Base-Backbone interact. energy: -1.314 local terms energy: -316.893277 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -901.522010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.522010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.059440 (E_RNA) where: Base-Base interactions energy: -604.544 where: short stacking energy: -271.454 Base-Backbone interact. energy: -1.676 local terms energy: -297.839216 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -75.556 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1273.156803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.156803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.024875 (E_RNA) where: Base-Base interactions energy: -869.542 where: short stacking energy: -381.937 Base-Backbone interact. energy: -1.274 local terms energy: -408.209008 where: bonds (distance) C4'-P energy: -74.575 bonds (distance) P-C4' energy: -74.980 flat angles C4'-P-C4' energy: -88.144 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -116.750 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1282.869849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.869849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.687174 (E_RNA) where: Base-Base interactions energy: -892.376 where: short stacking energy: -403.988 Base-Backbone interact. energy: -1.580 local terms energy: -396.731725 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -73.140 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -120.971 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1245.603996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.603996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.703632 (E_RNA) where: Base-Base interactions energy: -853.237 where: short stacking energy: -379.802 Base-Backbone interact. energy: 2.857 local terms energy: -399.323915 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -74.652 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -116.074 Dist. restrs. and SS energy: 4.100 (S_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: 209 Temperature: 1.050000 Total energy: -1183.078093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.078093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.394784 (E_RNA) where: Base-Base interactions energy: -814.904 where: short stacking energy: -354.515 Base-Backbone interact. energy: 2.403 local terms energy: -380.893485 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -92.558 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -106.080 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1129.429513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.429513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.508485 (E_RNA) where: Base-Base interactions energy: -764.131 where: short stacking energy: -331.653 Base-Backbone interact. energy: -0.262 local terms energy: -375.115384 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -78.114 flat angles P-C4'-P energy: -52.232 tors. eta vs tors. theta energy: -99.833 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1070.724914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.724914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.125565 (E_RNA) where: Base-Base interactions energy: -721.878 where: short stacking energy: -292.590 Base-Backbone interact. energy: -0.393 local terms energy: -352.854994 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -94.499 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1013.919805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.919805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.563237 (E_RNA) where: Base-Base interactions energy: -702.452 where: short stacking energy: -297.588 Base-Backbone interact. energy: -0.550 local terms energy: -316.561236 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -87.992 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1002.786202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.786202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.022635 (E_RNA) where: Base-Base interactions energy: -700.055 where: short stacking energy: -315.477 Base-Backbone interact. energy: 5.147 local terms energy: -313.114716 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -90.808 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -970.529201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.529201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.440542 (E_RNA) where: Base-Base interactions energy: -702.314 where: short stacking energy: -289.918 Base-Backbone interact. energy: -0.466 local terms energy: -271.660721 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -89.953 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -855.623739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.623739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.908328 (E_RNA) where: Base-Base interactions energy: -576.754 where: short stacking energy: -232.373 Base-Backbone interact. energy: 1.342 local terms energy: -286.496060 where: bonds (distance) C4'-P energy: -67.240 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1277.747580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.747580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.015520 (E_RNA) where: Base-Base interactions energy: -870.724 where: short stacking energy: -396.861 Base-Backbone interact. energy: -0.125 local terms energy: -413.166996 where: bonds (distance) C4'-P energy: -69.902 bonds (distance) P-C4' energy: -75.548 flat angles C4'-P-C4' energy: -88.370 flat angles P-C4'-P energy: -59.326 tors. eta vs tors. theta energy: -120.022 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1262.187805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.187805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.806598 (E_RNA) where: Base-Base interactions energy: -870.018 where: short stacking energy: -377.866 Base-Backbone interact. energy: -0.486 local terms energy: -400.302358 where: bonds (distance) C4'-P energy: -67.864 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -62.610 tors. eta vs tors. theta energy: -112.316 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1221.473163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.473163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.450366 (E_RNA) where: Base-Base interactions energy: -848.989 where: short stacking energy: -373.762 Base-Backbone interact. energy: -1.778 local terms energy: -375.683776 where: bonds (distance) C4'-P energy: -74.721 bonds (distance) P-C4' energy: -67.158 flat angles C4'-P-C4' energy: -68.740 flat angles P-C4'-P energy: -56.118 tors. eta vs tors. theta energy: -108.947 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1178.839404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.839404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.712050 (E_RNA) where: Base-Base interactions energy: -787.942 where: short stacking energy: -337.822 Base-Backbone interact. energy: -1.055 local terms energy: -398.715191 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -81.319 flat angles C4'-P-C4' energy: -84.759 flat angles P-C4'-P energy: -57.714 tors. eta vs tors. theta energy: -105.100 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1140.680525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.684260 (E_RNA) where: Base-Base interactions energy: -788.960 where: short stacking energy: -326.588 Base-Backbone interact. energy: -1.350 local terms energy: -356.374075 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -71.901 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -95.034 Dist. restrs. and SS energy: 6.004 (S_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: 210 Temperature: 1.150000 Total energy: -1088.989278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.989278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.533472 (E_RNA) where: Base-Base interactions energy: -734.312 where: short stacking energy: -320.419 Base-Backbone interact. energy: -0.467 local terms energy: -357.755242 where: bonds (distance) C4'-P energy: -71.066 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -99.479 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1009.710890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.710890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.868230 (E_RNA) where: Base-Base interactions energy: -691.906 where: short stacking energy: -293.640 Base-Backbone interact. energy: -0.049 local terms energy: -319.912745 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1002.214852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.214852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.170153 (E_RNA) where: Base-Base interactions energy: -672.814 where: short stacking energy: -292.133 Base-Backbone interact. energy: -0.878 local terms energy: -333.477645 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -68.852 flat angles C4'-P-C4' energy: -74.408 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -930.971223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.971223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.196720 (E_RNA) where: Base-Base interactions energy: -626.854 where: short stacking energy: -271.977 Base-Backbone interact. energy: 2.321 local terms energy: -307.663997 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -69.332 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -80.591 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -850.934777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.934777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.965840 (E_RNA) where: Base-Base interactions energy: -581.866 where: short stacking energy: -253.374 Base-Backbone interact. energy: 3.621 local terms energy: -275.721271 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1280.290033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.290033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.873821 (E_RNA) where: Base-Base interactions energy: -852.713 where: short stacking energy: -394.334 Base-Backbone interact. energy: -0.754 local terms energy: -431.406799 where: bonds (distance) C4'-P energy: -77.384 bonds (distance) P-C4' energy: -80.917 flat angles C4'-P-C4' energy: -86.943 flat angles P-C4'-P energy: -66.298 tors. eta vs tors. theta energy: -119.866 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1303.963970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.963970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.964919 (E_RNA) where: Base-Base interactions energy: -903.064 where: short stacking energy: -397.375 Base-Backbone interact. energy: -1.553 local terms energy: -407.347832 where: bonds (distance) C4'-P energy: -74.317 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -87.713 flat angles P-C4'-P energy: -66.102 tors. eta vs tors. theta energy: -118.127 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1215.365744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.365744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.933227 (E_RNA) where: Base-Base interactions energy: -822.302 where: short stacking energy: -358.929 Base-Backbone interact. energy: -0.598 local terms energy: -402.033457 where: bonds (distance) C4'-P energy: -75.745 bonds (distance) P-C4' energy: -79.262 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -117.237 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1151.055964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.055964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.653648 (E_RNA) where: Base-Base interactions energy: -793.319 where: short stacking energy: -347.339 Base-Backbone interact. energy: -0.621 local terms energy: -366.713162 where: bonds (distance) C4'-P energy: -68.891 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -98.581 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1133.848926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.848926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.876063 (E_RNA) where: Base-Base interactions energy: -763.194 where: short stacking energy: -337.117 Base-Backbone interact. energy: 1.837 local terms energy: -380.519712 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -74.087 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -102.004 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1090.022719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.022719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.959921 (E_RNA) where: Base-Base interactions energy: -750.838 where: short stacking energy: -325.719 Base-Backbone interact. energy: -1.626 local terms energy: -340.495455 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -107.327 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1051.141708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.141708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.720908 (E_RNA) where: Base-Base interactions energy: -707.187 where: short stacking energy: -318.358 Base-Backbone interact. energy: 0.232 local terms energy: -345.765916 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -86.243 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -100.069 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -980.374548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.374548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.861856 (E_RNA) where: Base-Base interactions energy: -665.252 where: short stacking energy: -279.873 Base-Backbone interact. energy: 0.797 local terms energy: -318.406528 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -68.912 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -80.378 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -962.334996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.334996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.527924 (E_RNA) where: Base-Base interactions energy: -645.869 where: short stacking energy: -259.429 Base-Backbone interact. energy: -1.842 local terms energy: -316.816201 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -872.201957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.201957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.093246 (E_RNA) where: Base-Base interactions energy: -603.141 where: short stacking energy: -248.810 Base-Backbone interact. energy: -0.092 local terms energy: -273.860004 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -67.081 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1314.188433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.188433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.142596 (E_RNA) where: Base-Base interactions energy: -908.880 where: short stacking energy: -394.440 Base-Backbone interact. energy: -1.227 local terms energy: -411.036284 where: bonds (distance) C4'-P energy: -70.116 bonds (distance) P-C4' energy: -75.923 flat angles C4'-P-C4' energy: -88.078 flat angles P-C4'-P energy: -57.573 tors. eta vs tors. theta energy: -119.346 Dist. restrs. and SS energy: 6.954 (S_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: 212 Temperature: 0.950000 Total energy: -1236.596785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.596785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.880506 (E_RNA) where: Base-Base interactions energy: -848.430 where: short stacking energy: -377.468 Base-Backbone interact. energy: 0.111 local terms energy: -392.561001 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -73.914 flat angles C4'-P-C4' energy: -80.282 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -106.368 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1203.495120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.495120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.528080 (E_RNA) where: Base-Base interactions energy: -838.159 where: short stacking energy: -376.314 Base-Backbone interact. energy: -1.267 local terms energy: -371.102380 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -69.748 flat angles P-C4'-P energy: -65.814 tors. eta vs tors. theta energy: -109.204 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1162.621825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.621825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.841595 (E_RNA) where: Base-Base interactions energy: -806.501 where: short stacking energy: -366.946 Base-Backbone interact. energy: -0.441 local terms energy: -362.899637 where: bonds (distance) C4'-P energy: -73.909 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -78.540 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -97.606 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1094.910330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.910330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.661510 (E_RNA) where: Base-Base interactions energy: -755.554 where: short stacking energy: -315.500 Base-Backbone interact. energy: -0.651 local terms energy: -348.455825 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -80.040 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -95.042 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1107.031322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.031322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.135740 (E_RNA) where: Base-Base interactions energy: -729.718 where: short stacking energy: -305.093 Base-Backbone interact. energy: -0.231 local terms energy: -381.186926 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -72.422 flat angles C4'-P-C4' energy: -86.594 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -101.087 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1075.105419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.105419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.047516 (E_RNA) where: Base-Base interactions energy: -736.765 where: short stacking energy: -315.111 Base-Backbone interact. energy: -1.861 local terms energy: -338.421381 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -101.310 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1067.732544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.732544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.003675 (E_RNA) where: Base-Base interactions energy: -747.668 where: short stacking energy: -320.795 Base-Backbone interact. energy: 0.504 local terms energy: -323.839079 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -100.854 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -960.643772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.643772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.703907 (E_RNA) where: Base-Base interactions energy: -655.013 where: short stacking energy: -289.871 Base-Backbone interact. energy: 4.973 local terms energy: -312.664737 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -83.191 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -880.220829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.220829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.758029 (E_RNA) where: Base-Base interactions energy: -591.278 where: short stacking energy: -249.491 Base-Backbone interact. energy: 1.570 local terms energy: -293.049826 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -78.409 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -76.522 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1308.656419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.656419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.865088 (E_RNA) where: Base-Base interactions energy: -915.239 where: short stacking energy: -402.605 Base-Backbone interact. energy: 0.394 local terms energy: -401.020136 where: bonds (distance) C4'-P energy: -75.150 bonds (distance) P-C4' energy: -70.702 flat angles C4'-P-C4' energy: -78.753 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -119.772 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1256.707192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.707192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.896341 (E_RNA) where: Base-Base interactions energy: -852.155 where: short stacking energy: -382.923 Base-Backbone interact. energy: 0.942 local terms energy: -409.683586 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -80.984 flat angles P-C4'-P energy: -64.637 tors. eta vs tors. theta energy: -117.349 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1215.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.508336 (E_RNA) where: Base-Base interactions energy: -830.253 where: short stacking energy: -390.453 Base-Backbone interact. energy: -0.731 local terms energy: -392.523885 where: bonds (distance) C4'-P energy: -71.168 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -85.278 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -123.779 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1159.750998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.750998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.718175 (E_RNA) where: Base-Base interactions energy: -790.676 where: short stacking energy: -361.286 Base-Backbone interact. energy: -1.805 local terms energy: -376.237263 where: bonds (distance) C4'-P energy: -67.475 bonds (distance) P-C4' energy: -67.935 flat angles C4'-P-C4' energy: -77.761 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: -107.800 Dist. restrs. and SS energy: 8.967 (S_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: 213 Temperature: 1.100000 Total energy: -1127.731284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.731284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.878548 (E_RNA) where: Base-Base interactions energy: -798.202 where: short stacking energy: -335.373 Base-Backbone interact. energy: 1.264 local terms energy: -339.939666 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -83.389 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -98.071 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1098.185121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.185121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.113157 (E_RNA) where: Base-Base interactions energy: -743.442 where: short stacking energy: -323.347 Base-Backbone interact. energy: -0.385 local terms energy: -358.286339 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -80.958 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -102.599 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1009.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.572085 (E_RNA) where: Base-Base interactions energy: -672.948 where: short stacking energy: -277.928 Base-Backbone interact. energy: -1.902 local terms energy: -335.722003 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -74.609 flat angles C4'-P-C4' energy: -71.645 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1015.915752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.915752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.937342 (E_RNA) where: Base-Base interactions energy: -677.928 where: short stacking energy: -278.618 Base-Backbone interact. energy: -1.046 local terms energy: -340.963664 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -70.369 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -951.656211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.656211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.842727 (E_RNA) where: Base-Base interactions energy: -639.668 where: short stacking energy: -293.117 Base-Backbone interact. energy: 3.175 local terms energy: -318.349444 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -72.564 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -82.313 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -897.469187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.469187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.799632 (E_RNA) where: Base-Base interactions energy: -618.530 where: short stacking energy: -258.465 Base-Backbone interact. energy: -0.902 local terms energy: -284.367680 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1309.204784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.204784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.055987 (E_RNA) where: Base-Base interactions energy: -902.198 where: short stacking energy: -390.984 Base-Backbone interact. energy: -0.921 local terms energy: -412.936176 where: bonds (distance) C4'-P energy: -77.928 bonds (distance) P-C4' energy: -74.471 flat angles C4'-P-C4' energy: -77.605 flat angles P-C4'-P energy: -64.404 tors. eta vs tors. theta energy: -118.528 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1261.239778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.239778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.480480 (E_RNA) where: Base-Base interactions energy: -861.748 where: short stacking energy: -389.633 Base-Backbone interact. energy: -0.659 local terms energy: -402.073425 where: bonds (distance) C4'-P energy: -78.789 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -86.033 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -114.439 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1207.454277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.454277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.951298 (E_RNA) where: Base-Base interactions energy: -843.040 where: short stacking energy: -361.605 Base-Backbone interact. energy: 1.815 local terms energy: -375.725628 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -75.408 flat angles P-C4'-P energy: -62.077 tors. eta vs tors. theta energy: -110.922 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1173.724309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.724309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.199696 (E_RNA) where: Base-Base interactions energy: -795.697 where: short stacking energy: -367.884 Base-Backbone interact. energy: 0.627 local terms energy: -387.129344 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -84.529 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -121.141 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1138.632953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.632953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.291937 (E_RNA) where: Base-Base interactions energy: -776.301 where: short stacking energy: -337.610 Base-Backbone interact. energy: -0.909 local terms energy: -367.081797 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -66.762 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -106.891 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1104.146760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.146760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.633734 (E_RNA) where: Base-Base interactions energy: -755.383 where: short stacking energy: -337.946 Base-Backbone interact. energy: 0.493 local terms energy: -352.743967 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -70.758 flat angles C4'-P-C4' energy: -75.778 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -100.028 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1002.693374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.693374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.913940 (E_RNA) where: Base-Base interactions energy: -658.384 where: short stacking energy: -287.852 Base-Backbone interact. energy: -2.021 local terms energy: -343.508128 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -84.330 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -85.688 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -998.440325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.440325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.619135 (E_RNA) where: Base-Base interactions energy: -685.249 where: short stacking energy: -286.230 Base-Backbone interact. energy: -1.848 local terms energy: -314.522885 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -912.176743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.176743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.076116 (E_RNA) where: Base-Base interactions energy: -626.477 where: short stacking energy: -262.057 Base-Backbone interact. energy: -2.174 local terms energy: -287.425169 where: bonds (distance) C4'-P energy: -62.295 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -72.763 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -908.094205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.094205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.127507 (E_RNA) where: Base-Base interactions energy: -608.418 where: short stacking energy: -251.682 Base-Backbone interact. energy: 2.589 local terms energy: -306.298777 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -67.641 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -78.742 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1334.548747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.548747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.415883 (E_RNA) where: Base-Base interactions energy: -910.359 where: short stacking energy: -390.020 Base-Backbone interact. energy: -0.800 local terms energy: -430.256064 where: bonds (distance) C4'-P energy: -79.848 bonds (distance) P-C4' energy: -80.914 flat angles C4'-P-C4' energy: -89.260 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -121.433 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1233.866013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.866013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.111538 (E_RNA) where: Base-Base interactions energy: -831.989 where: short stacking energy: -378.312 Base-Backbone interact. energy: -1.971 local terms energy: -406.151857 where: bonds (distance) C4'-P energy: -71.045 bonds (distance) P-C4' energy: -67.637 flat angles C4'-P-C4' energy: -87.950 flat angles P-C4'-P energy: -62.226 tors. eta vs tors. theta energy: -117.294 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1222.256838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.256838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.896585 (E_RNA) where: Base-Base interactions energy: -831.036 where: short stacking energy: -379.059 Base-Backbone interact. energy: -0.535 local terms energy: -395.325100 where: bonds (distance) C4'-P energy: -76.689 bonds (distance) P-C4' energy: -69.836 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -61.007 tors. eta vs tors. theta energy: -110.194 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1168.988608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.988608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.938308 (E_RNA) where: Base-Base interactions energy: -805.279 where: short stacking energy: -353.729 Base-Backbone interact. energy: -0.445 local terms energy: -373.214652 where: bonds (distance) C4'-P energy: -65.763 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -81.721 flat angles P-C4'-P energy: -54.018 tors. eta vs tors. theta energy: -105.271 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1125.711994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.711994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.783290 (E_RNA) where: Base-Base interactions energy: -786.943 where: short stacking energy: -337.339 Base-Backbone interact. energy: -0.683 local terms energy: -346.157731 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -71.427 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -99.279 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1080.584509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.584509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.376985 (E_RNA) where: Base-Base interactions energy: -733.692 where: short stacking energy: -318.737 Base-Backbone interact. energy: -0.674 local terms energy: -350.010904 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -72.710 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -99.570 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1023.999133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.999133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.857130 (E_RNA) where: Base-Base interactions energy: -690.109 where: short stacking energy: -304.981 Base-Backbone interact. energy: -0.347 local terms energy: -338.401829 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -100.831 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1020.102160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.102160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.911393 (E_RNA) where: Base-Base interactions energy: -679.207 where: short stacking energy: -291.002 Base-Backbone interact. energy: 1.945 local terms energy: -350.649122 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -926.545690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.545690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.773715 (E_RNA) where: Base-Base interactions energy: -606.621 where: short stacking energy: -254.744 Base-Backbone interact. energy: -0.790 local terms energy: -322.362871 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -69.127 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -80.920 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -863.691242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.691242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.881534 (E_RNA) where: Base-Base interactions energy: -575.092 where: short stacking energy: -239.980 Base-Backbone interact. energy: -0.528 local terms energy: -293.261092 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -73.970 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1309.686188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.686188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.594730 (E_RNA) where: Base-Base interactions energy: -892.071 where: short stacking energy: -396.968 Base-Backbone interact. energy: -0.921 local terms energy: -422.601918 where: bonds (distance) C4'-P energy: -72.015 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -88.604 flat angles P-C4'-P energy: -68.981 tors. eta vs tors. theta energy: -127.412 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1224.035369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.035369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.494818 (E_RNA) where: Base-Base interactions energy: -832.613 where: short stacking energy: -375.241 Base-Backbone interact. energy: -1.378 local terms energy: -396.504049 where: bonds (distance) C4'-P energy: -69.388 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -60.846 tors. eta vs tors. theta energy: -115.738 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1216.007974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.007974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.722828 (E_RNA) where: Base-Base interactions energy: -820.787 where: short stacking energy: -356.863 Base-Backbone interact. energy: -1.499 local terms energy: -397.436911 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -75.754 flat angles C4'-P-C4' energy: -90.493 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -111.227 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1162.351573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.351573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.028443 (E_RNA) where: Base-Base interactions energy: -795.242 where: short stacking energy: -343.345 Base-Backbone interact. energy: -0.802 local terms energy: -372.984442 where: bonds (distance) C4'-P energy: -69.039 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -82.348 flat angles P-C4'-P energy: -54.012 tors. eta vs tors. theta energy: -106.461 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1136.224643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.224643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.692469 (E_RNA) where: Base-Base interactions energy: -784.891 where: short stacking energy: -351.679 Base-Backbone interact. energy: -1.280 local terms energy: -356.521504 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -81.958 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -105.954 Dist. restrs. and SS energy: 6.468 (S_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: 216 Temperature: 1.150000 Total energy: -1082.991930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.991930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.935107 (E_RNA) where: Base-Base interactions energy: -730.747 where: short stacking energy: -305.534 Base-Backbone interact. energy: -0.281 local terms energy: -354.907551 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -101.239 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1036.799389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.799389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.906000 (E_RNA) where: Base-Base interactions energy: -702.366 where: short stacking energy: -294.853 Base-Backbone interact. energy: 1.245 local terms energy: -337.784213 where: bonds (distance) C4'-P energy: -64.725 bonds (distance) P-C4' energy: -68.916 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -85.713 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1010.480041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.480041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.043636 (E_RNA) where: Base-Base interactions energy: -699.703 where: short stacking energy: -301.733 Base-Backbone interact. energy: -1.349 local terms energy: -315.992281 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -69.324 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -912.188563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.188563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.403749 (E_RNA) where: Base-Base interactions energy: -623.691 where: short stacking energy: -257.190 Base-Backbone interact. energy: 4.193 local terms energy: -295.905782 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -69.400 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -874.946867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.946867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.199896 (E_RNA) where: Base-Base interactions energy: -602.404 where: short stacking energy: -239.402 Base-Backbone interact. energy: -1.385 local terms energy: -272.410735 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1310.421891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.421891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.625252 (E_RNA) where: Base-Base interactions energy: -888.653 where: short stacking energy: -396.989 Base-Backbone interact. energy: -0.045 local terms energy: -428.927152 where: bonds (distance) C4'-P energy: -73.429 bonds (distance) P-C4' energy: -84.767 flat angles C4'-P-C4' energy: -82.224 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -121.538 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1253.894503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.894503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.435001 (E_RNA) where: Base-Base interactions energy: -843.201 where: short stacking energy: -396.160 Base-Backbone interact. energy: -0.785 local terms energy: -417.449216 where: bonds (distance) C4'-P energy: -68.585 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -87.359 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -126.580 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1205.162913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.162913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.969718 (E_RNA) where: Base-Base interactions energy: -808.211 where: short stacking energy: -340.162 Base-Backbone interact. energy: -1.680 local terms energy: -398.077778 where: bonds (distance) C4'-P energy: -71.735 bonds (distance) P-C4' energy: -75.002 flat angles C4'-P-C4' energy: -82.584 flat angles P-C4'-P energy: -65.000 tors. eta vs tors. theta energy: -103.758 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1145.874206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.874206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.262091 (E_RNA) where: Base-Base interactions energy: -793.163 where: short stacking energy: -349.991 Base-Backbone interact. energy: 0.134 local terms energy: -362.233407 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -108.707 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1113.771585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.771585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.065874 (E_RNA) where: Base-Base interactions energy: -768.238 where: short stacking energy: -333.951 Base-Backbone interact. energy: 2.608 local terms energy: -356.435551 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -102.674 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1096.771932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.771932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.015649 (E_RNA) where: Base-Base interactions energy: -744.084 where: short stacking energy: -314.833 Base-Backbone interact. energy: -0.753 local terms energy: -358.178662 where: bonds (distance) C4'-P energy: -71.425 bonds (distance) P-C4' energy: -68.487 flat angles C4'-P-C4' energy: -81.217 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -97.563 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1024.959497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.959497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.880323 (E_RNA) where: Base-Base interactions energy: -702.100 where: short stacking energy: -299.631 Base-Backbone interact. energy: 1.844 local terms energy: -326.624335 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -91.705 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -996.801560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.801560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.333394 (E_RNA) where: Base-Base interactions energy: -691.523 where: short stacking energy: -274.041 Base-Backbone interact. energy: 0.041 local terms energy: -311.851320 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -68.495 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -72.848 Dist. restrs. and SS energy: 6.532 (S_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: 217 Temperature: 1.300000 Total energy: -898.631633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.631633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.634889 (E_RNA) where: Base-Base interactions energy: -596.553 where: short stacking energy: -238.932 Base-Backbone interact. energy: 0.364 local terms energy: -304.445422 where: bonds (distance) C4'-P energy: -62.347 bonds (distance) P-C4' energy: -72.023 flat angles C4'-P-C4' energy: -71.763 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -862.716265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.716265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.919780 (E_RNA) where: Base-Base interactions energy: -592.635 where: short stacking energy: -238.819 Base-Backbone interact. energy: 1.653 local terms energy: -277.937849 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1322.242868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.242868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.907314 (E_RNA) where: Base-Base interactions energy: -901.894 where: short stacking energy: -388.515 Base-Backbone interact. energy: -1.527 local terms energy: -426.486083 where: bonds (distance) C4'-P energy: -72.716 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -89.690 flat angles P-C4'-P energy: -66.026 tors. eta vs tors. theta energy: -122.222 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1252.562817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.562817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.803402 (E_RNA) where: Base-Base interactions energy: -849.264 where: short stacking energy: -384.427 Base-Backbone interact. energy: -0.830 local terms energy: -410.708795 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -80.226 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -61.890 tors. eta vs tors. theta energy: -114.545 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1228.020868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.020868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.106792 (E_RNA) where: Base-Base interactions energy: -827.600 where: short stacking energy: -370.892 Base-Backbone interact. energy: -0.950 local terms energy: -403.556912 where: bonds (distance) C4'-P energy: -74.341 bonds (distance) P-C4' energy: -65.389 flat angles C4'-P-C4' energy: -86.995 flat angles P-C4'-P energy: -63.525 tors. eta vs tors. theta energy: -113.307 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1183.822867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.822867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.076124 (E_RNA) where: Base-Base interactions energy: -812.479 where: short stacking energy: -353.152 Base-Backbone interact. energy: 2.062 local terms energy: -382.659774 where: bonds (distance) C4'-P energy: -70.062 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -83.833 flat angles P-C4'-P energy: -57.367 tors. eta vs tors. theta energy: -100.618 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1092.194560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.194560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.874458 (E_RNA) where: Base-Base interactions energy: -741.185 where: short stacking energy: -333.338 Base-Backbone interact. energy: -0.589 local terms energy: -359.100550 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -78.401 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1096.683627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.683627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.450258 (E_RNA) where: Base-Base interactions energy: -774.339 where: short stacking energy: -319.281 Base-Backbone interact. energy: 0.595 local terms energy: -329.706009 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -74.367 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -95.423 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1042.879119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.879119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.197367 (E_RNA) where: Base-Base interactions energy: -697.581 where: short stacking energy: -300.475 Base-Backbone interact. energy: -0.627 local terms energy: -345.989695 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -60.312 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -55.031 tors. eta vs tors. theta energy: -94.771 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1003.261807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.261807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.767234 (E_RNA) where: Base-Base interactions energy: -690.234 where: short stacking energy: -285.048 Base-Backbone interact. energy: -0.668 local terms energy: -315.865158 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -888.757488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.757488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.814622 (E_RNA) where: Base-Base interactions energy: -613.095 where: short stacking energy: -241.689 Base-Backbone interact. energy: 7.759 local terms energy: -285.479615 where: bonds (distance) C4'-P energy: -66.307 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -870.363017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.363017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.300532 (E_RNA) where: Base-Base interactions energy: -576.627 where: short stacking energy: -241.082 Base-Backbone interact. energy: -0.559 local terms energy: -295.114983 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1311.667880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.667880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.129081 (E_RNA) where: Base-Base interactions energy: -902.384 where: short stacking energy: -400.507 Base-Backbone interact. energy: -1.894 local terms energy: -415.850589 where: bonds (distance) C4'-P energy: -80.954 bonds (distance) P-C4' energy: -70.123 flat angles C4'-P-C4' energy: -86.264 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -124.386 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1240.976225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.976225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.955237 (E_RNA) where: Base-Base interactions energy: -845.205 where: short stacking energy: -380.598 Base-Backbone interact. energy: -1.614 local terms energy: -404.135954 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -81.000 flat angles P-C4'-P energy: -63.496 tors. eta vs tors. theta energy: -115.710 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1209.919554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.919554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.538698 (E_RNA) where: Base-Base interactions energy: -813.750 where: short stacking energy: -356.526 Base-Backbone interact. energy: -1.217 local terms energy: -399.570816 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -80.326 flat angles C4'-P-C4' energy: -80.005 flat angles P-C4'-P energy: -55.340 tors. eta vs tors. theta energy: -112.484 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1170.875140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.875140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.733244 (E_RNA) where: Base-Base interactions energy: -800.499 where: short stacking energy: -339.947 Base-Backbone interact. energy: -0.582 local terms energy: -378.652327 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -78.877 flat angles C4'-P-C4' energy: -76.604 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -107.224 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1130.226394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.226394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.422341 (E_RNA) where: Base-Base interactions energy: -791.918 where: short stacking energy: -342.225 Base-Backbone interact. energy: -0.564 local terms energy: -349.940386 where: bonds (distance) C4'-P energy: -72.934 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -95.011 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1083.612690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.612690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.236950 (E_RNA) where: Base-Base interactions energy: -748.893 where: short stacking energy: -311.750 Base-Backbone interact. energy: -1.279 local terms energy: -344.065159 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -72.626 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -96.117 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1008.436644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.436644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.482171 (E_RNA) where: Base-Base interactions energy: -694.879 where: short stacking energy: -306.152 Base-Backbone interact. energy: -0.497 local terms energy: -317.106257 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -97.945 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -969.896850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.896850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.521459 (E_RNA) where: Base-Base interactions energy: -655.692 where: short stacking energy: -280.846 Base-Backbone interact. energy: -1.658 local terms energy: -316.171543 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -72.628 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -876.929235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.929235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.054848 (E_RNA) where: Base-Base interactions energy: -581.328 where: short stacking energy: -236.919 Base-Backbone interact. energy: -1.459 local terms energy: -301.267781 where: bonds (distance) C4'-P energy: -63.691 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -61.762 Dist. restrs. and SS energy: 7.126 (S_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: 219 Temperature: 1.350000 Total energy: -908.638049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.638049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.109045 (E_RNA) where: Base-Base interactions energy: -626.813 where: short stacking energy: -264.158 Base-Backbone interact. energy: -0.744 local terms energy: -283.552344 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -72.244 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1309.113887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.113887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.428386 (E_RNA) where: Base-Base interactions energy: -905.525 where: short stacking energy: -396.204 Base-Backbone interact. energy: -0.279 local terms energy: -410.624727 where: bonds (distance) C4'-P energy: -74.981 bonds (distance) P-C4' energy: -73.892 flat angles C4'-P-C4' energy: -85.276 flat angles P-C4'-P energy: -56.346 tors. eta vs tors. theta energy: -120.129 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1244.929822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.929822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.752633 (E_RNA) where: Base-Base interactions energy: -833.045 where: short stacking energy: -370.590 Base-Backbone interact. energy: 0.341 local terms energy: -420.048395 where: bonds (distance) C4'-P energy: -70.339 bonds (distance) P-C4' energy: -78.248 flat angles C4'-P-C4' energy: -90.894 flat angles P-C4'-P energy: -67.167 tors. eta vs tors. theta energy: -113.400 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1222.239139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.239139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.951462 (E_RNA) where: Base-Base interactions energy: -825.004 where: short stacking energy: -361.181 Base-Backbone interact. energy: -0.826 local terms energy: -400.121539 where: bonds (distance) C4'-P energy: -75.676 bonds (distance) P-C4' energy: -83.276 flat angles C4'-P-C4' energy: -84.033 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -109.229 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1157.476957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.476957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.102002 (E_RNA) where: Base-Base interactions energy: -798.494 where: short stacking energy: -354.000 Base-Backbone interact. energy: 3.637 local terms energy: -371.244630 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -78.244 flat angles P-C4'-P energy: -53.341 tors. eta vs tors. theta energy: -102.639 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1112.006367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.006367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.039958 (E_RNA) where: Base-Base interactions energy: -764.940 where: short stacking energy: -322.969 Base-Backbone interact. energy: -1.009 local terms energy: -354.090738 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -78.680 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -93.438 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1108.369011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.369011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.878768 (E_RNA) where: Base-Base interactions energy: -754.907 where: short stacking energy: -332.136 Base-Backbone interact. energy: -0.367 local terms energy: -360.604805 where: bonds (distance) C4'-P energy: -66.790 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -77.845 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -104.914 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1077.860821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.860821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.867016 (E_RNA) where: Base-Base interactions energy: -729.897 where: short stacking energy: -302.764 Base-Backbone interact. energy: -0.850 local terms energy: -348.119451 where: bonds (distance) C4'-P energy: -61.136 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -75.826 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -93.100 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1004.022097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.022097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.600457 (E_RNA) where: Base-Base interactions energy: -667.606 where: short stacking energy: -281.163 Base-Backbone interact. energy: 0.078 local terms energy: -339.071852 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -67.100 flat angles P-C4'-P energy: -49.135 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -906.436554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.436554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.434944 (E_RNA) where: Base-Base interactions energy: -609.437 where: short stacking energy: -252.992 Base-Backbone interact. energy: -0.452 local terms energy: -298.545482 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -72.041 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -71.204 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -838.469648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.469648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.350471 (E_RNA) where: Base-Base interactions energy: -580.000 where: short stacking energy: -238.489 Base-Backbone interact. energy: -1.746 local terms energy: -266.603945 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1300.847527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.847527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.339357 (E_RNA) where: Base-Base interactions energy: -897.556 where: short stacking energy: -388.314 Base-Backbone interact. energy: -0.460 local terms energy: -410.323415 where: bonds (distance) C4'-P energy: -65.977 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -88.783 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -116.279 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1249.401019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.401019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.913284 (E_RNA) where: Base-Base interactions energy: -859.741 where: short stacking energy: -388.521 Base-Backbone interact. energy: -0.238 local terms energy: -395.934468 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -73.231 flat angles C4'-P-C4' energy: -82.363 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -119.919 Dist. restrs. and SS energy: 6.512 (S_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: 221 Temperature: 1.000000 Total energy: -1209.751478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.751478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.861190 (E_RNA) where: Base-Base interactions energy: -820.075 where: short stacking energy: -366.765 Base-Backbone interact. energy: -0.656 local terms energy: -395.130213 where: bonds (distance) C4'-P energy: -68.248 bonds (distance) P-C4' energy: -73.185 flat angles C4'-P-C4' energy: -83.055 flat angles P-C4'-P energy: -58.029 tors. eta vs tors. theta energy: -112.613 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1174.226384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.226384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.070930 (E_RNA) where: Base-Base interactions energy: -811.824 where: short stacking energy: -357.540 Base-Backbone interact. energy: -2.288 local terms energy: -367.959175 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -72.696 flat angles C4'-P-C4' energy: -79.310 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1145.394159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.394159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.502316 (E_RNA) where: Base-Base interactions energy: -754.965 where: short stacking energy: -333.863 Base-Backbone interact. energy: -0.597 local terms energy: -397.940142 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -83.569 flat angles P-C4'-P energy: -60.196 tors. eta vs tors. theta energy: -107.494 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1097.652690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.652690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.272815 (E_RNA) where: Base-Base interactions energy: -735.560 where: short stacking energy: -309.877 Base-Backbone interact. energy: -0.804 local terms energy: -371.908906 where: bonds (distance) C4'-P energy: -75.137 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -100.310 Dist. restrs. and SS energy: 10.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1058.565045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.565045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.935781 (E_RNA) where: Base-Base interactions energy: -743.226 where: short stacking energy: -316.679 Base-Backbone interact. energy: 1.286 local terms energy: -319.995350 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -92.384 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -985.137037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.137037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.528583 (E_RNA) where: Base-Base interactions energy: -654.888 where: short stacking energy: -298.137 Base-Backbone interact. energy: 1.780 local terms energy: -334.420951 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -71.927 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -963.545331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.545331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.662128 (E_RNA) where: Base-Base interactions energy: -642.892 where: short stacking energy: -279.154 Base-Backbone interact. energy: 3.500 local terms energy: -326.269350 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -77.118 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -870.601751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.601751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.889517 (E_RNA) where: Base-Base interactions energy: -569.230 where: short stacking energy: -232.171 Base-Backbone interact. energy: -2.469 local terms energy: -302.189702 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -68.684 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1308.433794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.433794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.282706 (E_RNA) where: Base-Base interactions energy: -904.241 where: short stacking energy: -392.739 Base-Backbone interact. energy: -0.121 local terms energy: -410.920473 where: bonds (distance) C4'-P energy: -78.088 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -84.599 flat angles P-C4'-P energy: -59.902 tors. eta vs tors. theta energy: -119.589 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1227.451595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.451595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.537979 (E_RNA) where: Base-Base interactions energy: -843.448 where: short stacking energy: -381.248 Base-Backbone interact. energy: -0.227 local terms energy: -393.863282 where: bonds (distance) C4'-P energy: -69.242 bonds (distance) P-C4' energy: -69.134 flat angles C4'-P-C4' energy: -89.280 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -105.732 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1202.948683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.948683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.108498 (E_RNA) where: Base-Base interactions energy: -844.844 where: short stacking energy: -369.068 Base-Backbone interact. energy: -0.709 local terms energy: -367.555702 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -110.170 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1173.136774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.136774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.410888 (E_RNA) where: Base-Base interactions energy: -800.332 where: short stacking energy: -349.294 Base-Backbone interact. energy: 0.366 local terms energy: -378.444763 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -86.820 flat angles P-C4'-P energy: -64.421 tors. eta vs tors. theta energy: -107.427 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1120.124345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.124345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.356877 (E_RNA) where: Base-Base interactions energy: -751.513 where: short stacking energy: -335.988 Base-Backbone interact. energy: -0.555 local terms energy: -376.288599 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -81.645 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -108.251 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1071.031220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.031220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.451677 (E_RNA) where: Base-Base interactions energy: -714.602 where: short stacking energy: -309.145 Base-Backbone interact. energy: -0.672 local terms energy: -362.178522 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -83.420 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -94.712 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1069.652831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.652831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.821124 (E_RNA) where: Base-Base interactions energy: -713.144 where: short stacking energy: -303.623 Base-Backbone interact. energy: -0.292 local terms energy: -360.385641 where: bonds (distance) C4'-P energy: -63.820 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -101.541 Dist. restrs. and SS energy: 4.168 (S_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: 222 Temperature: 1.250000 Total energy: -999.574558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.574558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.524766 (E_RNA) where: Base-Base interactions energy: -692.294 where: short stacking energy: -307.947 Base-Backbone interact. energy: 0.071 local terms energy: -310.301057 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -79.655 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -88.904 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -916.810296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.810296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.210595 (E_RNA) where: Base-Base interactions energy: -603.664 where: short stacking energy: -235.563 Base-Backbone interact. energy: 4.781 local terms energy: -323.328340 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -72.794 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -51.483 tors. eta vs tors. theta energy: -73.557 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -893.842093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.842093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.549700 (E_RNA) where: Base-Base interactions energy: -590.568 where: short stacking energy: -241.710 Base-Backbone interact. energy: -0.658 local terms energy: -304.323763 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1315.025312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.025312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.504417 (E_RNA) where: Base-Base interactions energy: -916.093 where: short stacking energy: -407.850 Base-Backbone interact. energy: 0.110 local terms energy: -406.521190 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -92.368 flat angles P-C4'-P energy: -61.651 tors. eta vs tors. theta energy: -118.632 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1285.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.515531 (E_RNA) where: Base-Base interactions energy: -874.856 where: short stacking energy: -398.688 Base-Backbone interact. energy: 0.099 local terms energy: -419.758763 where: bonds (distance) C4'-P energy: -80.061 bonds (distance) P-C4' energy: -72.692 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -59.598 tors. eta vs tors. theta energy: -119.184 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1186.968841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.968841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.037715 (E_RNA) where: Base-Base interactions energy: -819.193 where: short stacking energy: -363.462 Base-Backbone interact. energy: 0.807 local terms energy: -376.651389 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -69.815 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -111.267 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1145.838144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.838144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.101219 (E_RNA) where: Base-Base interactions energy: -781.957 where: short stacking energy: -335.455 Base-Backbone interact. energy: -0.213 local terms energy: -370.931654 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -56.742 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1167.341353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.341353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.840787 (E_RNA) where: Base-Base interactions energy: -790.121 where: short stacking energy: -371.717 Base-Backbone interact. energy: -1.707 local terms energy: -382.012762 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -115.728 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1104.539333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.539333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.555458 (E_RNA) where: Base-Base interactions energy: -772.119 where: short stacking energy: -338.797 Base-Backbone interact. energy: -1.256 local terms energy: -335.180865 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -100.838 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1036.050774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.050774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.437510 (E_RNA) where: Base-Base interactions energy: -690.104 where: short stacking energy: -312.576 Base-Backbone interact. energy: -0.512 local terms energy: -346.821942 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -62.783 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -100.878 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -978.244293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.244293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.623450 (E_RNA) where: Base-Base interactions energy: -674.987 where: short stacking energy: -297.399 Base-Backbone interact. energy: -1.313 local terms energy: -305.322885 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: 3.379 (S_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: 223 Temperature: 1.300000 Total energy: -932.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.153696 (E_RNA) where: Base-Base interactions energy: -628.150 where: short stacking energy: -247.688 Base-Backbone interact. energy: 3.300 local terms energy: -309.303386 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -82.704 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -881.160609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.160609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.937780 (E_RNA) where: Base-Base interactions energy: -582.356 where: short stacking energy: -252.073 Base-Backbone interact. energy: 1.000 local terms energy: -302.582268 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -69.415 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1309.419395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.419395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.073511 (E_RNA) where: Base-Base interactions energy: -904.968 where: short stacking energy: -394.098 Base-Backbone interact. energy: -0.405 local terms energy: -410.700364 where: bonds (distance) C4'-P energy: -70.476 bonds (distance) P-C4' energy: -74.137 flat angles C4'-P-C4' energy: -93.276 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -117.590 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1246.175831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.175831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.862207 (E_RNA) where: Base-Base interactions energy: -860.160 where: short stacking energy: -395.532 Base-Backbone interact. energy: -2.110 local terms energy: -392.592496 where: bonds (distance) C4'-P energy: -72.102 bonds (distance) P-C4' energy: -69.499 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -119.512 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1216.475419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.475419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.556166 (E_RNA) where: Base-Base interactions energy: -823.624 where: short stacking energy: -359.426 Base-Backbone interact. energy: 0.409 local terms energy: -404.341263 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -78.184 flat angles C4'-P-C4' energy: -87.728 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -112.349 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1145.975486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.975486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.966930 (E_RNA) where: Base-Base interactions energy: -783.169 where: short stacking energy: -340.562 Base-Backbone interact. energy: 1.587 local terms energy: -379.384691 where: bonds (distance) C4'-P energy: -72.218 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -85.652 flat angles P-C4'-P energy: -52.219 tors. eta vs tors. theta energy: -108.353 Dist. restrs. and SS energy: 14.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1158.912149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.912149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.173525 (E_RNA) where: Base-Base interactions energy: -793.974 where: short stacking energy: -353.628 Base-Backbone interact. energy: 1.904 local terms energy: -370.104384 where: bonds (distance) C4'-P energy: -71.151 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -79.806 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -102.970 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1109.684611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.684611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.887541 (E_RNA) where: Base-Base interactions energy: -758.237 where: short stacking energy: -324.338 Base-Backbone interact. energy: -0.947 local terms energy: -353.703264 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -98.354 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -991.252910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.252910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.432084 (E_RNA) where: Base-Base interactions energy: -652.932 where: short stacking energy: -277.348 Base-Backbone interact. energy: -2.592 local terms energy: -336.908831 where: bonds (distance) C4'-P energy: -77.063 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -72.404 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -962.911336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.911336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.312713 (E_RNA) where: Base-Base interactions energy: -651.069 where: short stacking energy: -273.134 Base-Backbone interact. energy: 2.201 local terms energy: -315.443955 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -83.465 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -931.883462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.883462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.602244 (E_RNA) where: Base-Base interactions energy: -632.280 where: short stacking energy: -244.924 Base-Backbone interact. energy: -2.028 local terms energy: -299.293993 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -877.925037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.925037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.344581 (E_RNA) where: Base-Base interactions energy: -593.889 where: short stacking energy: -234.822 Base-Backbone interact. energy: -0.518 local terms energy: -285.937517 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1309.161750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.161750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.303978 (E_RNA) where: Base-Base interactions energy: -907.088 where: short stacking energy: -399.338 Base-Backbone interact. energy: -1.047 local terms energy: -411.169083 where: bonds (distance) C4'-P energy: -80.315 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -83.995 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -121.834 Dist. restrs. and SS energy: 10.142 (S_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: 225 Temperature: 0.950000 Total energy: -1249.481930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.481930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.059413 (E_RNA) where: Base-Base interactions energy: -873.149 where: short stacking energy: -377.189 Base-Backbone interact. energy: 1.186 local terms energy: -388.096018 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -63.717 flat angles C4'-P-C4' energy: -80.246 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -115.139 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1218.508840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.508840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.740601 (E_RNA) where: Base-Base interactions energy: -831.414 where: short stacking energy: -385.524 Base-Backbone interact. energy: -0.662 local terms energy: -397.665208 where: bonds (distance) C4'-P energy: -75.427 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -81.232 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -115.395 Dist. restrs. and SS energy: 11.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1177.059866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.059866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.437458 (E_RNA) where: Base-Base interactions energy: -813.840 where: short stacking energy: -352.570 Base-Backbone interact. energy: 2.200 local terms energy: -379.797563 where: bonds (distance) C4'-P energy: -74.169 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -108.749 Dist. restrs. and SS energy: 14.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1144.804002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.804002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.412219 (E_RNA) where: Base-Base interactions energy: -778.570 where: short stacking energy: -354.122 Base-Backbone interact. energy: 0.306 local terms energy: -373.148514 where: bonds (distance) C4'-P energy: -66.989 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -110.351 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1096.731308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.731308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.426226 (E_RNA) where: Base-Base interactions energy: -758.195 where: short stacking energy: -332.476 Base-Backbone interact. energy: -1.662 local terms energy: -340.568855 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -100.763 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1003.618239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.618239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.081246 (E_RNA) where: Base-Base interactions energy: -669.978 where: short stacking energy: -297.403 Base-Backbone interact. energy: 0.282 local terms energy: -336.385427 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -88.725 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -973.659772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.659772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.210678 (E_RNA) where: Base-Base interactions energy: -654.737 where: short stacking energy: -279.370 Base-Backbone interact. energy: -2.047 local terms energy: -319.426523 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -85.149 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -911.781018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.781018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.214275 (E_RNA) where: Base-Base interactions energy: -619.796 where: short stacking energy: -263.642 Base-Backbone interact. energy: 2.448 local terms energy: -296.866382 where: bonds (distance) C4'-P energy: -63.295 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -861.582998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.582998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.214946 (E_RNA) where: Base-Base interactions energy: -587.627 where: short stacking energy: -229.658 Base-Backbone interact. energy: -1.308 local terms energy: -274.279388 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1308.534061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.534061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.508000 (E_RNA) where: Base-Base interactions energy: -898.662 where: short stacking energy: -395.860 Base-Backbone interact. energy: -1.521 local terms energy: -415.325335 where: bonds (distance) C4'-P energy: -66.261 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -82.553 flat angles P-C4'-P energy: -66.399 tors. eta vs tors. theta energy: -118.890 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1233.661359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.661359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.910009 (E_RNA) where: Base-Base interactions energy: -853.845 where: short stacking energy: -370.935 Base-Backbone interact. energy: 2.630 local terms energy: -391.695295 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -83.326 flat angles C4'-P-C4' energy: -82.357 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -105.006 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1206.462187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.462187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.547937 (E_RNA) where: Base-Base interactions energy: -822.026 where: short stacking energy: -367.699 Base-Backbone interact. energy: -1.985 local terms energy: -389.537182 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -77.820 flat angles C4'-P-C4' energy: -81.208 flat angles P-C4'-P energy: -56.663 tors. eta vs tors. theta energy: -111.309 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1202.735129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.735129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.749618 (E_RNA) where: Base-Base interactions energy: -830.445 where: short stacking energy: -370.299 Base-Backbone interact. energy: -0.810 local terms energy: -386.494755 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -65.991 flat angles C4'-P-C4' energy: -82.979 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -116.300 Dist. restrs. and SS energy: 15.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1170.203431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.203431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.582779 (E_RNA) where: Base-Base interactions energy: -792.138 where: short stacking energy: -348.135 Base-Backbone interact. energy: -0.760 local terms energy: -381.684121 where: bonds (distance) C4'-P energy: -85.449 bonds (distance) P-C4' energy: -70.517 flat angles C4'-P-C4' energy: -80.289 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -102.440 Dist. restrs. and SS energy: 4.379 (S_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: 226 Temperature: 1.150000 Total energy: -1105.654245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.654245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.962339 (E_RNA) where: Base-Base interactions energy: -759.174 where: short stacking energy: -306.768 Base-Backbone interact. energy: -1.616 local terms energy: -348.172260 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -63.146 flat angles C4'-P-C4' energy: -75.447 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -89.692 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -995.621436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.621436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.146562 (E_RNA) where: Base-Base interactions energy: -652.159 where: short stacking energy: -282.823 Base-Backbone interact. energy: -1.095 local terms energy: -344.891996 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -75.475 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -960.573804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.573804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.817906 (E_RNA) where: Base-Base interactions energy: -649.334 where: short stacking energy: -279.619 Base-Backbone interact. energy: -1.568 local terms energy: -310.916104 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -69.124 flat angles C4'-P-C4' energy: -75.231 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -76.363 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -896.857115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.857115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.252575 (E_RNA) where: Base-Base interactions energy: -620.659 where: short stacking energy: -251.637 Base-Backbone interact. energy: -0.892 local terms energy: -277.702006 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -907.107986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.107986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.694362 (E_RNA) where: Base-Base interactions energy: -603.507 where: short stacking energy: -258.129 Base-Backbone interact. energy: -0.940 local terms energy: -306.248224 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -82.244 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1319.680959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.680959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.729491 (E_RNA) where: Base-Base interactions energy: -910.794 where: short stacking energy: -410.574 Base-Backbone interact. energy: 2.010 local terms energy: -417.945454 where: bonds (distance) C4'-P energy: -74.113 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -84.240 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -124.370 Dist. restrs. and SS energy: 7.049 (S_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: 227 Temperature: 0.950000 Total energy: -1222.558518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.558518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.099629 (E_RNA) where: Base-Base interactions energy: -829.227 where: short stacking energy: -383.705 Base-Backbone interact. energy: -0.815 local terms energy: -402.057781 where: bonds (distance) C4'-P energy: -70.691 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -58.303 tors. eta vs tors. theta energy: -118.196 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1225.680556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.680556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.042399 (E_RNA) where: Base-Base interactions energy: -824.859 where: short stacking energy: -362.413 Base-Backbone interact. energy: 1.335 local terms energy: -411.518075 where: bonds (distance) C4'-P energy: -74.909 bonds (distance) P-C4' energy: -77.779 flat angles C4'-P-C4' energy: -81.112 flat angles P-C4'-P energy: -57.697 tors. eta vs tors. theta energy: -120.021 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1197.524829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.524829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.625836 (E_RNA) where: Base-Base interactions energy: -819.955 where: short stacking energy: -364.037 Base-Backbone interact. energy: -0.666 local terms energy: -381.005040 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -77.184 flat angles C4'-P-C4' energy: -88.738 flat angles P-C4'-P energy: -56.392 tors. eta vs tors. theta energy: -109.257 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1131.270371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.270371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.718498 (E_RNA) where: Base-Base interactions energy: -774.055 where: short stacking energy: -341.104 Base-Backbone interact. energy: 4.436 local terms energy: -374.099490 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -77.538 flat angles C4'-P-C4' energy: -83.089 flat angles P-C4'-P energy: -59.797 tors. eta vs tors. theta energy: -91.906 Dist. restrs. and SS energy: 12.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1092.149843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.149843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.990532 (E_RNA) where: Base-Base interactions energy: -735.789 where: short stacking energy: -317.672 Base-Backbone interact. energy: -2.005 local terms energy: -358.196695 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -76.687 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -107.556 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1005.635513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.635513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.893720 (E_RNA) where: Base-Base interactions energy: -676.334 where: short stacking energy: -290.429 Base-Backbone interact. energy: -0.592 local terms energy: -330.968157 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -69.777 flat angles C4'-P-C4' energy: -71.470 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -91.269 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -966.643945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.643945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.874655 (E_RNA) where: Base-Base interactions energy: -660.985 where: short stacking energy: -285.669 Base-Backbone interact. energy: 1.628 local terms energy: -310.518046 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -72.302 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -892.678400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.678400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.538435 (E_RNA) where: Base-Base interactions energy: -579.501 where: short stacking energy: -219.409 Base-Backbone interact. energy: 6.019 local terms energy: -325.056605 where: bonds (distance) C4'-P energy: -69.675 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -72.913 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -852.970462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.970462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.523514 (E_RNA) where: Base-Base interactions energy: -596.658 where: short stacking energy: -250.975 Base-Backbone interact. energy: -0.203 local terms energy: -258.662430 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1323.122729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.122729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.399908 (E_RNA) where: Base-Base interactions energy: -925.053 where: short stacking energy: -394.313 Base-Backbone interact. energy: -1.251 local terms energy: -404.095926 where: bonds (distance) C4'-P energy: -64.118 bonds (distance) P-C4' energy: -77.630 flat angles C4'-P-C4' energy: -85.800 flat angles P-C4'-P energy: -60.772 tors. eta vs tors. theta energy: -115.777 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1223.266936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.560999 (E_RNA) where: Base-Base interactions energy: -833.980 where: short stacking energy: -368.010 Base-Backbone interact. energy: 0.935 local terms energy: -399.515568 where: bonds (distance) C4'-P energy: -72.611 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -84.368 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -118.968 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1242.679793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.679793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.360881 (E_RNA) where: Base-Base interactions energy: -843.374 where: short stacking energy: -400.742 Base-Backbone interact. energy: -0.494 local terms energy: -407.492407 where: bonds (distance) C4'-P energy: -72.736 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -82.894 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -118.244 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1185.045180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.045180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.675859 (E_RNA) where: Base-Base interactions energy: -813.206 where: short stacking energy: -353.334 Base-Backbone interact. energy: -1.727 local terms energy: -373.743366 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -77.196 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -114.639 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1142.618653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.618653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.232415 (E_RNA) where: Base-Base interactions energy: -791.421 where: short stacking energy: -351.763 Base-Backbone interact. energy: -0.556 local terms energy: -359.255971 where: bonds (distance) C4'-P energy: -58.265 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -89.234 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -107.259 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1092.435981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.435981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.295076 (E_RNA) where: Base-Base interactions energy: -747.358 where: short stacking energy: -315.664 Base-Backbone interact. energy: 3.539 local terms energy: -352.476072 where: bonds (distance) C4'-P energy: -65.417 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -97.094 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1004.288135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.288135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.302632 (E_RNA) where: Base-Base interactions energy: -666.097 where: short stacking energy: -290.298 Base-Backbone interact. energy: -0.129 local terms energy: -339.076990 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -65.808 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -91.118 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -944.658639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.658639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.480914 (E_RNA) where: Base-Base interactions energy: -631.839 where: short stacking energy: -282.419 Base-Backbone interact. energy: -0.313 local terms energy: -319.329711 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -64.698 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -79.503 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -912.645496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.645496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.947728 (E_RNA) where: Base-Base interactions energy: -610.184 where: short stacking energy: -276.101 Base-Backbone interact. energy: 1.095 local terms energy: -309.858646 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -915.819388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.819388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.764964 (E_RNA) where: Base-Base interactions energy: -619.569 where: short stacking energy: -259.679 Base-Backbone interact. energy: -0.057 local terms energy: -302.138952 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1325.185730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.185730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.755902 (E_RNA) where: Base-Base interactions energy: -929.860 where: short stacking energy: -400.127 Base-Backbone interact. energy: -1.061 local terms energy: -401.834358 where: bonds (distance) C4'-P energy: -71.931 bonds (distance) P-C4' energy: -69.083 flat angles C4'-P-C4' energy: -83.444 flat angles P-C4'-P energy: -61.014 tors. eta vs tors. theta energy: -116.362 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1266.989241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.989241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.868229 (E_RNA) where: Base-Base interactions energy: -868.072 where: short stacking energy: -385.236 Base-Backbone interact. energy: -0.450 local terms energy: -408.345917 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -74.633 flat angles C4'-P-C4' energy: -92.086 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -115.928 Dist. restrs. and SS energy: 9.879 (S_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: 229 Temperature: 1.000000 Total energy: -1202.591560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.591560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.745325 (E_RNA) where: Base-Base interactions energy: -827.307 where: short stacking energy: -379.238 Base-Backbone interact. energy: 2.429 local terms energy: -386.867424 where: bonds (distance) C4'-P energy: -70.662 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -57.709 tors. eta vs tors. theta energy: -116.233 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1188.233747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.233747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.502891 (E_RNA) where: Base-Base interactions energy: -802.218 where: short stacking energy: -366.778 Base-Backbone interact. energy: 0.504 local terms energy: -394.788512 where: bonds (distance) C4'-P energy: -75.238 bonds (distance) P-C4' energy: -69.213 flat angles C4'-P-C4' energy: -78.254 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -117.291 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1146.868815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.868815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.110899 (E_RNA) where: Base-Base interactions energy: -786.759 where: short stacking energy: -345.858 Base-Backbone interact. energy: -0.808 local terms energy: -370.544715 where: bonds (distance) C4'-P energy: -77.490 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -71.397 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -109.283 Dist. restrs. and SS energy: 11.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1100.087893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.087893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.986468 (E_RNA) where: Base-Base interactions energy: -757.211 where: short stacking energy: -326.793 Base-Backbone interact. energy: -0.067 local terms energy: -348.708104 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -87.595 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -106.322 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1025.314778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.314778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.629862 (E_RNA) where: Base-Base interactions energy: -706.347 where: short stacking energy: -305.418 Base-Backbone interact. energy: 5.698 local terms energy: -326.981019 where: bonds (distance) C4'-P energy: -62.994 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -66.943 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -85.755 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -949.257788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.257788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.905673 (E_RNA) where: Base-Base interactions energy: -634.327 where: short stacking energy: -268.606 Base-Backbone interact. energy: 1.950 local terms energy: -319.528790 where: bonds (distance) C4'-P energy: -70.143 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -934.539545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.539545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.997426 (E_RNA) where: Base-Base interactions energy: -627.953 where: short stacking energy: -266.135 Base-Backbone interact. energy: 0.171 local terms energy: -308.215780 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -64.333 flat angles C4'-P-C4' energy: -70.273 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -902.860808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.860808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.016993 (E_RNA) where: Base-Base interactions energy: -612.179 where: short stacking energy: -260.174 Base-Backbone interact. energy: 0.427 local terms energy: -293.264935 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1317.391349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.391349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.768346 (E_RNA) where: Base-Base interactions energy: -905.632 where: short stacking energy: -387.592 Base-Backbone interact. energy: 0.243 local terms energy: -419.379922 where: bonds (distance) C4'-P energy: -77.095 bonds (distance) P-C4' energy: -82.917 flat angles C4'-P-C4' energy: -87.114 flat angles P-C4'-P energy: -56.760 tors. eta vs tors. theta energy: -115.494 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1254.548845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.548845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.203963 (E_RNA) where: Base-Base interactions energy: -853.848 where: short stacking energy: -363.558 Base-Backbone interact. energy: -0.541 local terms energy: -407.814663 where: bonds (distance) C4'-P energy: -73.406 bonds (distance) P-C4' energy: -79.207 flat angles C4'-P-C4' energy: -90.552 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -110.180 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1195.728496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.728496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.618402 (E_RNA) where: Base-Base interactions energy: -811.145 where: short stacking energy: -364.600 Base-Backbone interact. energy: -1.038 local terms energy: -393.434632 where: bonds (distance) C4'-P energy: -66.505 bonds (distance) P-C4' energy: -75.488 flat angles C4'-P-C4' energy: -85.091 flat angles P-C4'-P energy: -51.599 tors. eta vs tors. theta energy: -114.752 Dist. restrs. and SS energy: 9.890 (S_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: 230 Temperature: 1.050000 Total energy: -1195.842685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.842685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.838755 (E_RNA) where: Base-Base interactions energy: -820.307 where: short stacking energy: -391.351 Base-Backbone interact. energy: -1.401 local terms energy: -379.129934 where: bonds (distance) C4'-P energy: -69.868 bonds (distance) P-C4' energy: -67.699 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -117.852 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1142.276219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.276219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.731167 (E_RNA) where: Base-Base interactions energy: -779.783 where: short stacking energy: -328.787 Base-Backbone interact. energy: -4.597 local terms energy: -370.351110 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -72.791 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -53.203 tors. eta vs tors. theta energy: -104.308 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1083.862236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.862236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.586549 (E_RNA) where: Base-Base interactions energy: -738.471 where: short stacking energy: -327.354 Base-Backbone interact. energy: -0.558 local terms energy: -349.557349 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -83.670 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -104.127 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1030.383266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.383266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.242109 (E_RNA) where: Base-Base interactions energy: -707.863 where: short stacking energy: -303.652 Base-Backbone interact. energy: -0.510 local terms energy: -323.869888 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -933.893678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.893678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.951263 (E_RNA) where: Base-Base interactions energy: -627.769 where: short stacking energy: -257.686 Base-Backbone interact. energy: -0.546 local terms energy: -306.636164 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -69.788 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -73.348 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -894.161458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.161458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.994816 (E_RNA) where: Base-Base interactions energy: -603.355 where: short stacking energy: -234.198 Base-Backbone interact. energy: -1.258 local terms energy: -294.381990 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -69.084 flat angles C4'-P-C4' energy: -67.333 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 4.833 (S_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: 230 Temperature: 1.350000 Total energy: -883.775415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.775415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.531719 (E_RNA) where: Base-Base interactions energy: -578.982 where: short stacking energy: -250.535 Base-Backbone interact. energy: -0.076 local terms energy: -306.472874 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -74.572 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1344.769710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.769710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.085539 (E_RNA) where: Base-Base interactions energy: -924.735 where: short stacking energy: -398.233 Base-Backbone interact. energy: -2.004 local terms energy: -424.347062 where: bonds (distance) C4'-P energy: -76.140 bonds (distance) P-C4' energy: -78.292 flat angles C4'-P-C4' energy: -89.358 flat angles P-C4'-P energy: -60.234 tors. eta vs tors. theta energy: -120.322 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1262.165159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.165159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.228248 (E_RNA) where: Base-Base interactions energy: -852.927 where: short stacking energy: -373.173 Base-Backbone interact. energy: 2.751 local terms energy: -421.051996 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -83.771 flat angles C4'-P-C4' energy: -84.991 flat angles P-C4'-P energy: -63.882 tors. eta vs tors. theta energy: -116.026 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1220.805466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.805466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.074105 (E_RNA) where: Base-Base interactions energy: -842.268 where: short stacking energy: -386.830 Base-Backbone interact. energy: -0.332 local terms energy: -391.474507 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -80.965 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -59.617 tors. eta vs tors. theta energy: -107.019 Dist. restrs. and SS energy: 13.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1168.593773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.593773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.028806 (E_RNA) where: Base-Base interactions energy: -808.224 where: short stacking energy: -358.235 Base-Backbone interact. energy: -0.707 local terms energy: -366.098040 where: bonds (distance) C4'-P energy: -69.294 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -106.231 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1153.744109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.744109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.494425 (E_RNA) where: Base-Base interactions energy: -764.087 where: short stacking energy: -331.008 Base-Backbone interact. energy: 0.957 local terms energy: -394.364611 where: bonds (distance) C4'-P energy: -70.295 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -84.419 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -110.882 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1089.866309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.866309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.034776 (E_RNA) where: Base-Base interactions energy: -751.251 where: short stacking energy: -323.531 Base-Backbone interact. energy: -0.508 local terms energy: -344.276480 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -78.622 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -92.428 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1029.994858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.994858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.998358 (E_RNA) where: Base-Base interactions energy: -683.767 where: short stacking energy: -306.756 Base-Backbone interact. energy: -0.466 local terms energy: -348.765738 where: bonds (distance) C4'-P energy: -68.319 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -98.797 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -946.931480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.931480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.415438 (E_RNA) where: Base-Base interactions energy: -643.086 where: short stacking energy: -259.517 Base-Backbone interact. energy: -0.825 local terms energy: -306.503860 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -66.305 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -77.464 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -961.228025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.228025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.833569 (E_RNA) where: Base-Base interactions energy: -643.464 where: short stacking energy: -289.863 Base-Backbone interact. energy: 0.581 local terms energy: -321.950535 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -84.754 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -884.078132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.078132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.880299 (E_RNA) where: Base-Base interactions energy: -604.632 where: short stacking energy: -265.153 Base-Backbone interact. energy: -0.502 local terms energy: -283.746617 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1318.332734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.332734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.590677 (E_RNA) where: Base-Base interactions energy: -911.467 where: short stacking energy: -392.331 Base-Backbone interact. energy: -1.165 local terms energy: -410.958978 where: bonds (distance) C4'-P energy: -78.586 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -86.837 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -111.263 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1234.727500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.727500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.336208 (E_RNA) where: Base-Base interactions energy: -868.009 where: short stacking energy: -375.756 Base-Backbone interact. energy: -1.305 local terms energy: -374.022021 where: bonds (distance) C4'-P energy: -65.669 bonds (distance) P-C4' energy: -73.551 flat angles C4'-P-C4' energy: -83.532 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -98.651 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1190.539503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.539503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.913819 (E_RNA) where: Base-Base interactions energy: -827.207 where: short stacking energy: -369.325 Base-Backbone interact. energy: -1.054 local terms energy: -369.652828 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -74.632 flat angles C4'-P-C4' energy: -83.263 flat angles P-C4'-P energy: -55.401 tors. eta vs tors. theta energy: -105.995 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1188.576623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.576623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.525094 (E_RNA) where: Base-Base interactions energy: -830.386 where: short stacking energy: -351.044 Base-Backbone interact. energy: -2.043 local terms energy: -365.096255 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -81.153 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -102.877 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1168.667905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.667905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.204531 (E_RNA) where: Base-Base interactions energy: -792.590 where: short stacking energy: -336.569 Base-Backbone interact. energy: 2.140 local terms energy: -381.754518 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -81.423 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -109.462 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1072.365428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.365428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.541757 (E_RNA) where: Base-Base interactions energy: -745.221 where: short stacking energy: -314.916 Base-Backbone interact. energy: 0.563 local terms energy: -329.884014 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -70.143 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -86.557 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -964.470452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.470452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.528759 (E_RNA) where: Base-Base interactions energy: -632.161 where: short stacking energy: -271.594 Base-Backbone interact. energy: -1.502 local terms energy: -332.865069 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -75.050 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1013.929737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.929737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.013359 (E_RNA) where: Base-Base interactions energy: -693.063 where: short stacking energy: -312.909 Base-Backbone interact. energy: -0.311 local terms energy: -321.639601 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -73.491 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -99.138 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -960.831541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.831541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.179536 (E_RNA) where: Base-Base interactions energy: -646.985 where: short stacking energy: -261.457 Base-Backbone interact. energy: 3.891 local terms energy: -322.085860 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -74.593 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -48.159 tors. eta vs tors. theta energy: -74.426 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -892.850948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.850948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.094276 (E_RNA) where: Base-Base interactions energy: -609.256 where: short stacking energy: -249.467 Base-Backbone interact. energy: -0.813 local terms energy: -284.025274 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1320.464236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.464236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.671691 (E_RNA) where: Base-Base interactions energy: -919.480 where: short stacking energy: -394.710 Base-Backbone interact. energy: 0.667 local terms energy: -408.858464 where: bonds (distance) C4'-P energy: -76.285 bonds (distance) P-C4' energy: -73.520 flat angles C4'-P-C4' energy: -83.233 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -120.599 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1256.066787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.066787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.401650 (E_RNA) where: Base-Base interactions energy: -862.545 where: short stacking energy: -372.907 Base-Backbone interact. energy: -1.092 local terms energy: -400.765001 where: bonds (distance) C4'-P energy: -71.071 bonds (distance) P-C4' energy: -73.695 flat angles C4'-P-C4' energy: -84.260 flat angles P-C4'-P energy: -58.289 tors. eta vs tors. theta energy: -113.450 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1206.340700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.340700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.839841 (E_RNA) where: Base-Base interactions energy: -824.400 where: short stacking energy: -372.259 Base-Backbone interact. energy: -0.046 local terms energy: -386.394177 where: bonds (distance) C4'-P energy: -71.568 bonds (distance) P-C4' energy: -68.326 flat angles C4'-P-C4' energy: -75.961 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -115.539 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1171.196997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.196997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.671556 (E_RNA) where: Base-Base interactions energy: -812.026 where: short stacking energy: -369.857 Base-Backbone interact. energy: -1.265 local terms energy: -364.379684 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -74.795 flat angles C4'-P-C4' energy: -83.599 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -109.673 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1155.868293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.868293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.048567 (E_RNA) where: Base-Base interactions energy: -799.859 where: short stacking energy: -348.677 Base-Backbone interact. energy: -0.357 local terms energy: -361.832692 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -73.170 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -107.866 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1059.043545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.043545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.963019 (E_RNA) where: Base-Base interactions energy: -714.291 where: short stacking energy: -301.026 Base-Backbone interact. energy: -2.302 local terms energy: -347.369839 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -75.955 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -91.317 Dist. restrs. and SS energy: 4.919 (S_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: 233 Temperature: 1.200000 Total energy: -992.240857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.240857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.800737 (E_RNA) where: Base-Base interactions energy: -675.425 where: short stacking energy: -291.105 Base-Backbone interact. energy: -1.093 local terms energy: -318.282418 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -70.950 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -984.200192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.200192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.638679 (E_RNA) where: Base-Base interactions energy: -650.676 where: short stacking energy: -275.894 Base-Backbone interact. energy: 1.106 local terms energy: -336.069367 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -72.374 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -81.177 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -926.980240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.980240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.388183 (E_RNA) where: Base-Base interactions energy: -623.272 where: short stacking energy: -269.877 Base-Backbone interact. energy: -1.610 local terms energy: -307.506614 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -79.262 Dist. restrs. and SS energy: 5.408 (S_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: 233 Temperature: 1.350000 Total energy: -882.259603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.259603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.756689 (E_RNA) where: Base-Base interactions energy: -605.019 where: short stacking energy: -242.968 Base-Backbone interact. energy: -1.867 local terms energy: -279.869871 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1308.255747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.255747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.687714 (E_RNA) where: Base-Base interactions energy: -909.887 where: short stacking energy: -403.893 Base-Backbone interact. energy: 3.073 local terms energy: -408.873735 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -72.830 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -66.367 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1268.206265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.206265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.736714 (E_RNA) where: Base-Base interactions energy: -877.293 where: short stacking energy: -377.293 Base-Backbone interact. energy: 1.020 local terms energy: -399.463167 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -65.425 tors. eta vs tors. theta energy: -106.892 Dist. restrs. and SS energy: 7.530 (S_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: 234 Temperature: 1.000000 Total energy: -1189.324030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.324030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.744190 (E_RNA) where: Base-Base interactions energy: -820.373 where: short stacking energy: -366.415 Base-Backbone interact. energy: 1.189 local terms energy: -373.560485 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -80.971 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -109.737 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1175.289808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.289808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.314591 (E_RNA) where: Base-Base interactions energy: -812.190 where: short stacking energy: -333.422 Base-Backbone interact. energy: -0.766 local terms energy: -368.358955 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -75.609 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -104.595 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1115.579697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.579697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.265126 (E_RNA) where: Base-Base interactions energy: -751.019 where: short stacking energy: -327.719 Base-Backbone interact. energy: -0.537 local terms energy: -374.709425 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -72.967 flat angles C4'-P-C4' energy: -78.231 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -111.331 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1083.285474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.285474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.790754 (E_RNA) where: Base-Base interactions energy: -738.665 where: short stacking energy: -331.502 Base-Backbone interact. energy: -0.121 local terms energy: -350.004810 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -106.763 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1044.913135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.913135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.225412 (E_RNA) where: Base-Base interactions energy: -707.054 where: short stacking energy: -313.373 Base-Backbone interact. energy: -0.094 local terms energy: -340.077135 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -50.516 tors. eta vs tors. theta energy: -91.557 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -984.615403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.615403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.161666 (E_RNA) where: Base-Base interactions energy: -673.048 where: short stacking energy: -296.142 Base-Backbone interact. energy: -0.888 local terms energy: -314.225110 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -89.618 Dist. restrs. and SS energy: 3.546 (S_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: 234 Temperature: 1.300000 Total energy: -945.579329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.579329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.407605 (E_RNA) where: Base-Base interactions energy: -655.183 where: short stacking energy: -267.724 Base-Backbone interact. energy: -0.511 local terms energy: -290.713321 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -69.205 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -867.947177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.947177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.142971 (E_RNA) where: Base-Base interactions energy: -586.458 where: short stacking energy: -250.306 Base-Backbone interact. energy: -0.646 local terms energy: -285.038555 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1299.667852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.667852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.207965 (E_RNA) where: Base-Base interactions energy: -908.365 where: short stacking energy: -392.020 Base-Backbone interact. energy: 0.481 local terms energy: -397.323383 where: bonds (distance) C4'-P energy: -75.812 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -63.836 tors. eta vs tors. theta energy: -107.177 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1235.638560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.638560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.212104 (E_RNA) where: Base-Base interactions energy: -864.882 where: short stacking energy: -348.758 Base-Backbone interact. energy: 0.099 local terms energy: -378.428891 where: bonds (distance) C4'-P energy: -72.684 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -100.555 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1219.882746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.882746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.783572 (E_RNA) where: Base-Base interactions energy: -829.530 where: short stacking energy: -366.977 Base-Backbone interact. energy: 3.551 local terms energy: -398.804548 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -69.105 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -117.582 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1155.350784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.350784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.703549 (E_RNA) where: Base-Base interactions energy: -759.359 where: short stacking energy: -345.217 Base-Backbone interact. energy: -0.823 local terms energy: -398.521327 where: bonds (distance) C4'-P energy: -76.719 bonds (distance) P-C4' energy: -77.871 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -109.226 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1155.344769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.344769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.911362 (E_RNA) where: Base-Base interactions energy: -797.166 where: short stacking energy: -342.721 Base-Backbone interact. energy: -0.135 local terms energy: -366.609569 where: bonds (distance) C4'-P energy: -71.996 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -79.832 flat angles P-C4'-P energy: -57.108 tors. eta vs tors. theta energy: -103.212 Dist. restrs. and SS energy: 8.567 (S_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: 235 Temperature: 1.150000 Total energy: -1071.593243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.593243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.488031 (E_RNA) where: Base-Base interactions energy: -720.128 where: short stacking energy: -324.376 Base-Backbone interact. energy: 0.105 local terms energy: -356.465397 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -74.594 flat angles C4'-P-C4' energy: -79.892 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -94.601 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1045.089520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.089520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.405035 (E_RNA) where: Base-Base interactions energy: -694.962 where: short stacking energy: -311.568 Base-Backbone interact. energy: -1.017 local terms energy: -350.426326 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -73.199 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -98.358 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -954.595940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.595940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.608628 (E_RNA) where: Base-Base interactions energy: -650.364 where: short stacking energy: -254.900 Base-Backbone interact. energy: -1.101 local terms energy: -305.143987 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -78.177 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -930.653401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.653401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.123438 (E_RNA) where: Base-Base interactions energy: -627.253 where: short stacking energy: -256.482 Base-Backbone interact. energy: -1.517 local terms energy: -304.354048 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -919.500608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.500608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.111684 (E_RNA) where: Base-Base interactions energy: -618.520 where: short stacking energy: -265.935 Base-Backbone interact. energy: 0.674 local terms energy: -304.266204 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -77.434 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1316.416613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.416613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.559720 (E_RNA) where: Base-Base interactions energy: -918.304 where: short stacking energy: -404.562 Base-Backbone interact. energy: 0.127 local terms energy: -405.382847 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -79.811 flat angles C4'-P-C4' energy: -83.114 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -116.314 Dist. restrs. and SS energy: 7.143 (S_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: 236 Temperature: 0.950000 Total energy: -1244.759551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.759551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.275348 (E_RNA) where: Base-Base interactions energy: -865.188 where: short stacking energy: -355.891 Base-Backbone interact. energy: -0.543 local terms energy: -386.544702 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -76.600 flat angles C4'-P-C4' energy: -83.549 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -97.038 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1224.110853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.110853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.955715 (E_RNA) where: Base-Base interactions energy: -822.880 where: short stacking energy: -349.446 Base-Backbone interact. energy: -0.433 local terms energy: -404.642679 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -82.691 flat angles C4'-P-C4' energy: -84.399 flat angles P-C4'-P energy: -56.343 tors. eta vs tors. theta energy: -109.466 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1171.915411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.915411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.525279 (E_RNA) where: Base-Base interactions energy: -801.368 where: short stacking energy: -367.403 Base-Backbone interact. energy: 1.411 local terms energy: -381.568556 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -80.846 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -109.176 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1154.153864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.153864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.186039 (E_RNA) where: Base-Base interactions energy: -788.234 where: short stacking energy: -346.782 Base-Backbone interact. energy: -1.030 local terms energy: -372.921260 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -82.847 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -107.592 Dist. restrs. and SS energy: 8.032 (S_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: 236 Temperature: 1.150000 Total energy: -1061.415514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.415514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.774240 (E_RNA) where: Base-Base interactions energy: -718.340 where: short stacking energy: -295.330 Base-Backbone interact. energy: -1.550 local terms energy: -345.883846 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -78.515 flat angles C4'-P-C4' energy: -79.834 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: 4.359 (S_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: 236 Temperature: 1.200000 Total energy: -1028.454821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.454821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.232620 (E_RNA) where: Base-Base interactions energy: -703.341 where: short stacking energy: -281.290 Base-Backbone interact. energy: 1.028 local terms energy: -327.919360 where: bonds (distance) C4'-P energy: -62.142 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -73.041 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -960.293261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.293261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.654884 (E_RNA) where: Base-Base interactions energy: -646.096 where: short stacking energy: -275.049 Base-Backbone interact. energy: -1.068 local terms energy: -315.490910 where: bonds (distance) C4'-P energy: -68.498 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -912.438632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.438632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.696125 (E_RNA) where: Base-Base interactions energy: -628.668 where: short stacking energy: -264.012 Base-Backbone interact. energy: 0.002 local terms energy: -285.030907 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -895.223872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.223872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.854068 (E_RNA) where: Base-Base interactions energy: -621.338 where: short stacking energy: -277.770 Base-Backbone interact. energy: -1.449 local terms energy: -277.066602 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -66.693 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1322.336603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.336603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.958735 (E_RNA) where: Base-Base interactions energy: -920.170 where: short stacking energy: -398.459 Base-Backbone interact. energy: -2.490 local terms energy: -405.298259 where: bonds (distance) C4'-P energy: -70.621 bonds (distance) P-C4' energy: -73.852 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -113.292 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1248.099286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.099286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.618473 (E_RNA) where: Base-Base interactions energy: -873.366 where: short stacking energy: -378.405 Base-Backbone interact. energy: -0.630 local terms energy: -382.622160 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -105.460 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1220.856180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.856180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.872782 (E_RNA) where: Base-Base interactions energy: -831.349 where: short stacking energy: -352.159 Base-Backbone interact. energy: -0.508 local terms energy: -394.016479 where: bonds (distance) C4'-P energy: -74.508 bonds (distance) P-C4' energy: -79.417 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -109.283 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1174.926819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.926819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.460967 (E_RNA) where: Base-Base interactions energy: -792.077 where: short stacking energy: -349.507 Base-Backbone interact. energy: -0.492 local terms energy: -390.892832 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -77.595 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -110.810 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1146.732046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.732046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.819138 (E_RNA) where: Base-Base interactions energy: -767.033 where: short stacking energy: -354.996 Base-Backbone interact. energy: -0.429 local terms energy: -383.356289 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -83.491 flat angles P-C4'-P energy: -57.784 tors. eta vs tors. theta energy: -114.422 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1087.545554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.545554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.143160 (E_RNA) where: Base-Base interactions energy: -729.728 where: short stacking energy: -309.430 Base-Backbone interact. energy: -0.941 local terms energy: -358.473581 where: bonds (distance) C4'-P energy: -69.956 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -77.406 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -86.135 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1013.146232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.146232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.637109 (E_RNA) where: Base-Base interactions energy: -669.372 where: short stacking energy: -275.003 Base-Backbone interact. energy: 0.908 local terms energy: -346.173452 where: bonds (distance) C4'-P energy: -70.747 bonds (distance) P-C4' energy: -66.599 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -90.807 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -932.582863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.582863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.885089 (E_RNA) where: Base-Base interactions energy: -643.929 where: short stacking energy: -280.564 Base-Backbone interact. energy: -1.426 local terms energy: -291.529502 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -77.427 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -959.571074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.571074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.174683 (E_RNA) where: Base-Base interactions energy: -670.223 where: short stacking energy: -282.504 Base-Backbone interact. energy: 0.019 local terms energy: -294.971151 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -79.716 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -895.567718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.567718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.190799 (E_RNA) where: Base-Base interactions energy: -621.508 where: short stacking energy: -250.250 Base-Backbone interact. energy: -1.937 local terms energy: -274.746163 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1307.314820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.314820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.712070 (E_RNA) where: Base-Base interactions energy: -917.142 where: short stacking energy: -404.672 Base-Backbone interact. energy: -1.045 local terms energy: -397.524717 where: bonds (distance) C4'-P energy: -72.094 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -78.835 flat angles P-C4'-P energy: -56.379 tors. eta vs tors. theta energy: -123.377 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1238.067408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.067408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.496220 (E_RNA) where: Base-Base interactions energy: -849.665 where: short stacking energy: -360.608 Base-Backbone interact. energy: -2.153 local terms energy: -393.678125 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -78.745 flat angles C4'-P-C4' energy: -85.838 flat angles P-C4'-P energy: -62.204 tors. eta vs tors. theta energy: -108.718 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1204.653883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.653883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.946054 (E_RNA) where: Base-Base interactions energy: -815.126 where: short stacking energy: -357.967 Base-Backbone interact. energy: -1.450 local terms energy: -394.370216 where: bonds (distance) C4'-P energy: -72.115 bonds (distance) P-C4' energy: -77.303 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -115.811 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1154.772085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.772085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.743681 (E_RNA) where: Base-Base interactions energy: -792.588 where: short stacking energy: -351.817 Base-Backbone interact. energy: 0.113 local terms energy: -371.268750 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -68.731 flat angles C4'-P-C4' energy: -78.619 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -102.911 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1154.230620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.230620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.605362 (E_RNA) where: Base-Base interactions energy: -793.784 where: short stacking energy: -348.290 Base-Backbone interact. energy: -1.611 local terms energy: -362.210513 where: bonds (distance) C4'-P energy: -68.628 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -110.905 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1085.698758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.698758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.256597 (E_RNA) where: Base-Base interactions energy: -739.496 where: short stacking energy: -318.821 Base-Backbone interact. energy: -1.488 local terms energy: -347.272561 where: bonds (distance) C4'-P energy: -81.486 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -93.911 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1036.633321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.633321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.975018 (E_RNA) where: Base-Base interactions energy: -701.995 where: short stacking energy: -314.004 Base-Backbone interact. energy: -0.503 local terms energy: -336.476946 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -100.825 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -934.593882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.593882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.401660 (E_RNA) where: Base-Base interactions energy: -636.619 where: short stacking energy: -263.907 Base-Backbone interact. energy: 0.394 local terms energy: -303.176226 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -78.813 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -930.549617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.549617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.543269 (E_RNA) where: Base-Base interactions energy: -602.736 where: short stacking energy: -241.324 Base-Backbone interact. energy: 1.585 local terms energy: -331.393209 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -83.821 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -914.138045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.138045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.713224 (E_RNA) where: Base-Base interactions energy: -613.033 where: short stacking energy: -257.978 Base-Backbone interact. energy: -0.049 local terms energy: -305.631268 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -76.779 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1299.679345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.679345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.655242 (E_RNA) where: Base-Base interactions energy: -900.056 where: short stacking energy: -405.435 Base-Backbone interact. energy: -0.120 local terms energy: -405.478952 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -84.632 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -128.237 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1245.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.104602 (E_RNA) where: Base-Base interactions energy: -866.527 where: short stacking energy: -371.599 Base-Backbone interact. energy: -0.497 local terms energy: -386.080274 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -79.076 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -110.269 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1201.885257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.885257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.968220 (E_RNA) where: Base-Base interactions energy: -820.203 where: short stacking energy: -361.146 Base-Backbone interact. energy: -0.717 local terms energy: -386.048168 where: bonds (distance) C4'-P energy: -76.335 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -80.670 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -109.040 Dist. restrs. and SS energy: 5.083 (S_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: 239 Temperature: 1.050000 Total energy: -1161.090085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.090085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.955852 (E_RNA) where: Base-Base interactions energy: -794.328 where: short stacking energy: -343.604 Base-Backbone interact. energy: -1.033 local terms energy: -375.595524 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -75.174 flat angles P-C4'-P energy: -58.808 tors. eta vs tors. theta energy: -102.627 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1152.909057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.909057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.853059 (E_RNA) where: Base-Base interactions energy: -777.204 where: short stacking energy: -341.990 Base-Backbone interact. energy: -0.147 local terms energy: -378.501732 where: bonds (distance) C4'-P energy: -66.508 bonds (distance) P-C4' energy: -71.437 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -56.802 tors. eta vs tors. theta energy: -106.745 Dist. restrs. and SS energy: 2.944 (S_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: 239 Temperature: 1.150000 Total energy: -1045.601897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.601897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.187434 (E_RNA) where: Base-Base interactions energy: -709.225 where: short stacking energy: -305.436 Base-Backbone interact. energy: -1.716 local terms energy: -337.246418 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -72.337 flat angles C4'-P-C4' energy: -73.459 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -85.253 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1041.536485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.536485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.378580 (E_RNA) where: Base-Base interactions energy: -705.246 where: short stacking energy: -284.605 Base-Backbone interact. energy: 0.119 local terms energy: -340.251535 where: bonds (distance) C4'-P energy: -68.470 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -92.796 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -949.299895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.299895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.513680 (E_RNA) where: Base-Base interactions energy: -641.791 where: short stacking energy: -290.066 Base-Backbone interact. energy: -0.678 local terms energy: -310.044224 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -78.560 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -929.093648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.093648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.204379 (E_RNA) where: Base-Base interactions energy: -625.243 where: short stacking energy: -279.043 Base-Backbone interact. energy: -1.596 local terms energy: -307.365084 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -67.201 flat angles C4'-P-C4' energy: -70.193 flat angles P-C4'-P energy: -48.792 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -887.484838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.484838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.481960 (E_RNA) where: Base-Base interactions energy: -598.945 where: short stacking energy: -249.959 Base-Backbone interact. energy: 1.076 local terms energy: -301.613188 where: bonds (distance) C4'-P energy: -66.907 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 11.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1313.321351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.321351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.749280 (E_RNA) where: Base-Base interactions energy: -898.798 where: short stacking energy: -407.049 Base-Backbone interact. energy: -0.426 local terms energy: -422.524569 where: bonds (distance) C4'-P energy: -72.725 bonds (distance) P-C4' energy: -76.922 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -65.758 tors. eta vs tors. theta energy: -124.040 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1234.336671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.336671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.867846 (E_RNA) where: Base-Base interactions energy: -845.419 where: short stacking energy: -351.980 Base-Backbone interact. energy: -1.464 local terms energy: -393.984310 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -70.518 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -115.150 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1200.580107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.580107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.286030 (E_RNA) where: Base-Base interactions energy: -802.442 where: short stacking energy: -352.045 Base-Backbone interact. energy: 0.075 local terms energy: -402.918666 where: bonds (distance) C4'-P energy: -72.848 bonds (distance) P-C4' energy: -70.886 flat angles C4'-P-C4' energy: -84.876 flat angles P-C4'-P energy: -62.735 tors. eta vs tors. theta energy: -111.575 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1168.317228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.317228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.066293 (E_RNA) where: Base-Base interactions energy: -808.542 where: short stacking energy: -328.290 Base-Backbone interact. energy: -0.887 local terms energy: -366.638063 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -81.970 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -110.819 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1142.129012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.129012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.798287 (E_RNA) where: Base-Base interactions energy: -782.402 where: short stacking energy: -340.456 Base-Backbone interact. energy: -0.472 local terms energy: -364.924278 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -109.632 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1045.763746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.763746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.305600 (E_RNA) where: Base-Base interactions energy: -707.281 where: short stacking energy: -312.372 Base-Backbone interact. energy: 2.679 local terms energy: -344.703898 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -72.144 flat angles C4'-P-C4' energy: -69.838 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -97.688 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1022.831391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.831391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.850852 (E_RNA) where: Base-Base interactions energy: -703.545 where: short stacking energy: -297.313 Base-Backbone interact. energy: -0.153 local terms energy: -328.153057 where: bonds (distance) C4'-P energy: -69.252 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -86.807 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -958.101827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.101827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.813340 (E_RNA) where: Base-Base interactions energy: -674.115 where: short stacking energy: -280.880 Base-Backbone interact. energy: -1.118 local terms energy: -288.580218 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -916.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.587873 (E_RNA) where: Base-Base interactions energy: -633.819 where: short stacking energy: -270.593 Base-Backbone interact. energy: -0.800 local terms energy: -285.969322 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -934.604109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.604109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.418578 (E_RNA) where: Base-Base interactions energy: -637.173 where: short stacking energy: -273.145 Base-Backbone interact. energy: 2.442 local terms energy: -302.687931 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1310.084832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.084832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.560613 (E_RNA) where: Base-Base interactions energy: -899.311 where: short stacking energy: -406.992 Base-Backbone interact. energy: -0.298 local terms energy: -415.952351 where: bonds (distance) C4'-P energy: -78.702 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -60.547 tors. eta vs tors. theta energy: -121.243 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1245.626713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.626713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.179640 (E_RNA) where: Base-Base interactions energy: -847.043 where: short stacking energy: -373.802 Base-Backbone interact. energy: -0.741 local terms energy: -402.395407 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -78.993 flat angles C4'-P-C4' energy: -81.744 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -108.269 Dist. restrs. and SS energy: 4.553 (S_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: 241 Temperature: 1.000000 Total energy: -1195.350182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.350182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.882101 (E_RNA) where: Base-Base interactions energy: -804.705 where: short stacking energy: -379.534 Base-Backbone interact. energy: 0.018 local terms energy: -396.195351 where: bonds (distance) C4'-P energy: -73.901 bonds (distance) P-C4' energy: -69.232 flat angles C4'-P-C4' energy: -77.262 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -120.916 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1166.701976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.701976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.659563 (E_RNA) where: Base-Base interactions energy: -798.508 where: short stacking energy: -350.095 Base-Backbone interact. energy: -1.133 local terms energy: -371.018880 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -70.953 flat angles C4'-P-C4' energy: -82.029 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -105.944 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1149.493048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.493048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.890539 (E_RNA) where: Base-Base interactions energy: -784.377 where: short stacking energy: -350.260 Base-Backbone interact. energy: -0.709 local terms energy: -374.804675 where: bonds (distance) C4'-P energy: -73.260 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -80.959 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -109.810 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1074.118783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.118783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.365316 (E_RNA) where: Base-Base interactions energy: -725.130 where: short stacking energy: -295.044 Base-Backbone interact. energy: -1.927 local terms energy: -351.308616 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -82.013 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -95.001 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -998.207933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.207933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.350840 (E_RNA) where: Base-Base interactions energy: -671.870 where: short stacking energy: -287.754 Base-Backbone interact. energy: -0.684 local terms energy: -331.797117 where: bonds (distance) C4'-P energy: -72.264 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -83.692 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -970.161837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.161837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.860808 (E_RNA) where: Base-Base interactions energy: -665.440 where: short stacking energy: -288.576 Base-Backbone interact. energy: -0.125 local terms energy: -309.295787 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -68.116 flat angles C4'-P-C4' energy: -70.244 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -84.165 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -943.337200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.337200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.982681 (E_RNA) where: Base-Base interactions energy: -623.332 where: short stacking energy: -246.536 Base-Backbone interact. energy: -0.987 local terms energy: -322.663278 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -73.006 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -929.526348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.526348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.778585 (E_RNA) where: Base-Base interactions energy: -642.101 where: short stacking energy: -266.154 Base-Backbone interact. energy: 4.148 local terms energy: -297.826037 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -68.006 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1311.797191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.797191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.819531 (E_RNA) where: Base-Base interactions energy: -917.901 where: short stacking energy: -391.382 Base-Backbone interact. energy: -2.494 local terms energy: -398.424692 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -89.510 flat angles P-C4'-P energy: -59.263 tors. eta vs tors. theta energy: -115.367 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1251.880357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.880357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.686951 (E_RNA) where: Base-Base interactions energy: -850.233 where: short stacking energy: -393.167 Base-Backbone interact. energy: -0.749 local terms energy: -405.705030 where: bonds (distance) C4'-P energy: -75.099 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -81.755 flat angles P-C4'-P energy: -67.569 tors. eta vs tors. theta energy: -112.548 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1186.410322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.410322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.609839 (E_RNA) where: Base-Base interactions energy: -803.196 where: short stacking energy: -373.627 Base-Backbone interact. energy: -0.328 local terms energy: -385.085880 where: bonds (distance) C4'-P energy: -71.009 bonds (distance) P-C4' energy: -77.360 flat angles C4'-P-C4' energy: -79.685 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -113.391 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1148.458653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.458653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.570603 (E_RNA) where: Base-Base interactions energy: -785.363 where: short stacking energy: -348.301 Base-Backbone interact. energy: -0.835 local terms energy: -364.371988 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -83.178 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -107.237 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1133.796395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.796395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.147080 (E_RNA) where: Base-Base interactions energy: -783.397 where: short stacking energy: -353.056 Base-Backbone interact. energy: -1.082 local terms energy: -356.667496 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -79.024 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -106.656 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1092.036026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.036026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.046605 (E_RNA) where: Base-Base interactions energy: -759.461 where: short stacking energy: -312.308 Base-Backbone interact. energy: 2.553 local terms energy: -339.138712 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -71.948 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -97.037 Dist. restrs. and SS energy: 4.011 (S_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: 242 Temperature: 1.200000 Total energy: -1034.773707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.773707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.460924 (E_RNA) where: Base-Base interactions energy: -722.252 where: short stacking energy: -329.078 Base-Backbone interact. energy: 1.644 local terms energy: -326.852437 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -94.642 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -977.928386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.928386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.089883 (E_RNA) where: Base-Base interactions energy: -644.512 where: short stacking energy: -268.550 Base-Backbone interact. energy: -1.339 local terms energy: -335.238943 where: bonds (distance) C4'-P energy: -73.382 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -949.016017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.016017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.153294 (E_RNA) where: Base-Base interactions energy: -633.613 where: short stacking energy: -272.497 Base-Backbone interact. energy: 3.129 local terms energy: -319.669719 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -61.643 flat angles C4'-P-C4' energy: -65.051 flat angles P-C4'-P energy: -55.252 tors. eta vs tors. theta energy: -92.668 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -885.272629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.272629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.819022 (E_RNA) where: Base-Base interactions energy: -612.878 where: short stacking energy: -258.039 Base-Backbone interact. energy: -0.472 local terms energy: -274.469647 where: bonds (distance) C4'-P energy: -69.144 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1319.197448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.197448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.380850 (E_RNA) where: Base-Base interactions energy: -895.469 where: short stacking energy: -385.290 Base-Backbone interact. energy: -0.539 local terms energy: -432.372599 where: bonds (distance) C4'-P energy: -79.292 bonds (distance) P-C4' energy: -85.281 flat angles C4'-P-C4' energy: -83.175 flat angles P-C4'-P energy: -60.945 tors. eta vs tors. theta energy: -123.679 Dist. restrs. and SS energy: 9.183 (S_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: 243 Temperature: 0.950000 Total energy: -1266.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.551467 (E_RNA) where: Base-Base interactions energy: -853.720 where: short stacking energy: -392.133 Base-Backbone interact. energy: -1.919 local terms energy: -414.912172 where: bonds (distance) C4'-P energy: -83.861 bonds (distance) P-C4' energy: -68.238 flat angles C4'-P-C4' energy: -81.659 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -123.725 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1198.439021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.439021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.766878 (E_RNA) where: Base-Base interactions energy: -814.379 where: short stacking energy: -384.212 Base-Backbone interact. energy: 2.270 local terms energy: -389.657898 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -85.150 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -114.707 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1192.817816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.817816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.885826 (E_RNA) where: Base-Base interactions energy: -805.219 where: short stacking energy: -360.298 Base-Backbone interact. energy: -0.294 local terms energy: -395.373297 where: bonds (distance) C4'-P energy: -71.978 bonds (distance) P-C4' energy: -66.920 flat angles C4'-P-C4' energy: -85.471 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -114.682 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1123.549235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.549235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.016614 (E_RNA) where: Base-Base interactions energy: -757.199 where: short stacking energy: -334.199 Base-Backbone interact. energy: -0.900 local terms energy: -368.917693 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -78.126 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -103.684 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1129.068933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.068933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.095575 (E_RNA) where: Base-Base interactions energy: -770.898 where: short stacking energy: -320.456 Base-Backbone interact. energy: -1.325 local terms energy: -359.872415 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -73.248 flat angles C4'-P-C4' energy: -76.392 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -93.025 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1009.429959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.429959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.026316 (E_RNA) where: Base-Base interactions energy: -669.941 where: short stacking energy: -280.629 Base-Backbone interact. energy: 4.057 local terms energy: -348.142753 where: bonds (distance) C4'-P energy: -70.459 bonds (distance) P-C4' energy: -69.729 flat angles C4'-P-C4' energy: -72.869 flat angles P-C4'-P energy: -50.882 tors. eta vs tors. theta energy: -84.204 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -967.203711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.203711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.701437 (E_RNA) where: Base-Base interactions energy: -640.593 where: short stacking energy: -291.149 Base-Backbone interact. energy: -2.036 local terms energy: -326.071905 where: bonds (distance) C4'-P energy: -66.093 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -75.623 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -930.547042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.547042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.743883 (E_RNA) where: Base-Base interactions energy: -618.484 where: short stacking energy: -262.522 Base-Backbone interact. energy: 0.227 local terms energy: -315.487101 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -70.463 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -888.779562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.779562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.083529 (E_RNA) where: Base-Base interactions energy: -612.112 where: short stacking energy: -252.031 Base-Backbone interact. energy: 0.484 local terms energy: -281.455897 where: bonds (distance) C4'-P energy: -58.159 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1318.100820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.100820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.069979 (E_RNA) where: Base-Base interactions energy: -902.348 where: short stacking energy: -403.763 Base-Backbone interact. energy: -1.385 local terms energy: -422.337503 where: bonds (distance) C4'-P energy: -81.894 bonds (distance) P-C4' energy: -81.197 flat angles C4'-P-C4' energy: -84.945 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -114.833 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1251.131077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.131077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.266159 (E_RNA) where: Base-Base interactions energy: -850.214 where: short stacking energy: -382.881 Base-Backbone interact. energy: -0.918 local terms energy: -403.134213 where: bonds (distance) C4'-P energy: -75.186 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -119.244 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1183.536036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.536036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.265862 (E_RNA) where: Base-Base interactions energy: -820.346 where: short stacking energy: -355.695 Base-Backbone interact. energy: -1.497 local terms energy: -369.423069 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -56.217 tors. eta vs tors. theta energy: -107.568 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1167.624915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.624915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.740311 (E_RNA) where: Base-Base interactions energy: -815.178 where: short stacking energy: -339.916 Base-Backbone interact. energy: -0.873 local terms energy: -355.690000 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -78.033 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -102.432 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1091.227383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.227383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.951737 (E_RNA) where: Base-Base interactions energy: -732.024 where: short stacking energy: -320.886 Base-Backbone interact. energy: -2.595 local terms energy: -361.332786 where: bonds (distance) C4'-P energy: -66.272 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -77.615 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -95.984 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1081.424788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.424788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.417181 (E_RNA) where: Base-Base interactions energy: -742.714 where: short stacking energy: -327.279 Base-Backbone interact. energy: -0.436 local terms energy: -341.266497 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -70.096 flat angles C4'-P-C4' energy: -69.018 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -98.260 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1031.928142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.928142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.317130 (E_RNA) where: Base-Base interactions energy: -697.332 where: short stacking energy: -292.394 Base-Backbone interact. energy: -1.222 local terms energy: -334.763091 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -77.194 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -82.493 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -981.688973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.688973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.668959 (E_RNA) where: Base-Base interactions energy: -668.514 where: short stacking energy: -266.580 Base-Backbone interact. energy: -0.250 local terms energy: -313.904833 where: bonds (distance) C4'-P energy: -64.858 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -79.430 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -962.859896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.859896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.389885 (E_RNA) where: Base-Base interactions energy: -648.418 where: short stacking energy: -269.979 Base-Backbone interact. energy: -0.897 local terms energy: -315.075228 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -70.186 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -887.035707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.035707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.854398 (E_RNA) where: Base-Base interactions energy: -607.170 where: short stacking energy: -239.321 Base-Backbone interact. energy: -0.790 local terms energy: -280.894786 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1318.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.955366 (E_RNA) where: Base-Base interactions energy: -899.593 where: short stacking energy: -399.400 Base-Backbone interact. energy: 1.096 local terms energy: -427.458077 where: bonds (distance) C4'-P energy: -79.222 bonds (distance) P-C4' energy: -79.562 flat angles C4'-P-C4' energy: -91.819 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -122.446 Dist. restrs. and SS energy: 7.562 (S_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: 245 Temperature: 0.950000 Total energy: -1264.697203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.697203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.124103 (E_RNA) where: Base-Base interactions energy: -857.228 where: short stacking energy: -391.932 Base-Backbone interact. energy: -1.530 local terms energy: -412.365643 where: bonds (distance) C4'-P energy: -76.030 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -86.437 flat angles P-C4'-P energy: -62.075 tors. eta vs tors. theta energy: -118.148 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1195.585490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.585490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.747929 (E_RNA) where: Base-Base interactions energy: -829.811 where: short stacking energy: -376.660 Base-Backbone interact. energy: -1.338 local terms energy: -371.598768 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -113.861 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1200.812445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.812445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.307352 (E_RNA) where: Base-Base interactions energy: -830.971 where: short stacking energy: -360.415 Base-Backbone interact. energy: -0.775 local terms energy: -373.561235 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -80.328 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -113.264 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1163.467273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.467273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.428325 (E_RNA) where: Base-Base interactions energy: -782.533 where: short stacking energy: -365.721 Base-Backbone interact. energy: -0.544 local terms energy: -383.351638 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -71.146 flat angles C4'-P-C4' energy: -88.404 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -119.040 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1109.921879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.921879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.934377 (E_RNA) where: Base-Base interactions energy: -766.764 where: short stacking energy: -326.606 Base-Backbone interact. energy: -1.482 local terms energy: -345.687595 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -74.834 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -100.526 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1025.542054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.542054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.543808 (E_RNA) where: Base-Base interactions energy: -707.908 where: short stacking energy: -318.875 Base-Backbone interact. energy: 0.941 local terms energy: -322.576752 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -91.433 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -987.065836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.065836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.220568 (E_RNA) where: Base-Base interactions energy: -662.219 where: short stacking energy: -278.718 Base-Backbone interact. energy: -1.668 local terms energy: -324.333892 where: bonds (distance) C4'-P energy: -64.004 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -80.510 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -929.594314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.594314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.649430 (E_RNA) where: Base-Base interactions energy: -626.261 where: short stacking energy: -249.978 Base-Backbone interact. energy: -1.147 local terms energy: -303.241878 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -80.998 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -903.043645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.043645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.731147 (E_RNA) where: Base-Base interactions energy: -624.005 where: short stacking energy: -264.076 Base-Backbone interact. energy: 1.268 local terms energy: -281.994542 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1305.718990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.718990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.476221 (E_RNA) where: Base-Base interactions energy: -903.089 where: short stacking energy: -404.396 Base-Backbone interact. energy: -1.520 local terms energy: -408.866942 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -70.117 flat angles C4'-P-C4' energy: -90.218 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -117.820 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1243.494793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.494793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.710151 (E_RNA) where: Base-Base interactions energy: -848.318 where: short stacking energy: -375.620 Base-Backbone interact. energy: -2.140 local terms energy: -399.252565 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -89.998 flat angles P-C4'-P energy: -65.642 tors. eta vs tors. theta energy: -104.274 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1209.648835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.648835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.282864 (E_RNA) where: Base-Base interactions energy: -816.557 where: short stacking energy: -363.548 Base-Backbone interact. energy: -1.338 local terms energy: -395.388600 where: bonds (distance) C4'-P energy: -70.975 bonds (distance) P-C4' energy: -66.728 flat angles C4'-P-C4' energy: -87.611 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -108.373 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1176.645232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.645232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.431050 (E_RNA) where: Base-Base interactions energy: -796.329 where: short stacking energy: -347.775 Base-Backbone interact. energy: -1.279 local terms energy: -385.822839 where: bonds (distance) C4'-P energy: -68.153 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -81.915 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -110.568 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1116.236935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.236935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.772126 (E_RNA) where: Base-Base interactions energy: -765.783 where: short stacking energy: -325.357 Base-Backbone interact. energy: -0.692 local terms energy: -354.296916 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -75.714 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -97.947 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1076.156422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.156422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.626867 (E_RNA) where: Base-Base interactions energy: -710.927 where: short stacking energy: -303.439 Base-Backbone interact. energy: 2.760 local terms energy: -370.459758 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -73.997 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -57.557 tors. eta vs tors. theta energy: -94.246 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1019.897146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.897146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.815743 (E_RNA) where: Base-Base interactions energy: -717.212 where: short stacking energy: -324.304 Base-Backbone interact. energy: -0.241 local terms energy: -304.363124 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -88.388 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -980.475766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.475766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.981773 (E_RNA) where: Base-Base interactions energy: -665.665 where: short stacking energy: -290.847 Base-Backbone interact. energy: -0.842 local terms energy: -316.474955 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -83.064 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -908.554562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.554562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.814001 (E_RNA) where: Base-Base interactions energy: -595.793 where: short stacking energy: -256.065 Base-Backbone interact. energy: -0.906 local terms energy: -318.114543 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -68.238 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -909.765004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.765004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.639827 (E_RNA) where: Base-Base interactions energy: -621.674 where: short stacking energy: -244.676 Base-Backbone interact. energy: 2.824 local terms energy: -292.790199 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -65.287 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -75.550 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1297.822587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.822587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.035688 (E_RNA) where: Base-Base interactions energy: -888.425 where: short stacking energy: -369.525 Base-Backbone interact. energy: -1.522 local terms energy: -415.088544 where: bonds (distance) C4'-P energy: -81.983 bonds (distance) P-C4' energy: -76.051 flat angles C4'-P-C4' energy: -87.561 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -117.092 Dist. restrs. and SS energy: 7.213 (S_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: 247 Temperature: 0.950000 Total energy: -1272.347313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.347313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.162556 (E_RNA) where: Base-Base interactions energy: -870.762 where: short stacking energy: -405.781 Base-Backbone interact. energy: -0.676 local terms energy: -404.724309 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -74.291 flat angles C4'-P-C4' energy: -84.233 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -124.511 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1227.543103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.543103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.851052 (E_RNA) where: Base-Base interactions energy: -840.395 where: short stacking energy: -383.250 Base-Backbone interact. energy: 0.143 local terms energy: -390.599151 where: bonds (distance) C4'-P energy: -61.423 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -90.428 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -118.011 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1166.258326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.258326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.497652 (E_RNA) where: Base-Base interactions energy: -802.471 where: short stacking energy: -358.288 Base-Backbone interact. energy: 1.033 local terms energy: -374.060077 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -83.265 flat angles P-C4'-P energy: -63.376 tors. eta vs tors. theta energy: -110.110 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1135.478403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.478403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.694692 (E_RNA) where: Base-Base interactions energy: -774.733 where: short stacking energy: -355.230 Base-Backbone interact. energy: 3.371 local terms energy: -367.332790 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -67.115 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -112.776 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1027.371381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.371381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.386323 (E_RNA) where: Base-Base interactions energy: -709.229 where: short stacking energy: -299.420 Base-Backbone interact. energy: -1.051 local terms energy: -318.105553 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -66.807 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -91.455 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1023.705017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.705017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.579303 (E_RNA) where: Base-Base interactions energy: -689.647 where: short stacking energy: -301.024 Base-Backbone interact. energy: 0.927 local terms energy: -338.859849 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -69.014 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -91.840 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -976.740156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.740156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.414827 (E_RNA) where: Base-Base interactions energy: -665.741 where: short stacking energy: -262.065 Base-Backbone interact. energy: -0.306 local terms energy: -312.367989 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -64.481 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -84.816 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -907.297970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.297970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.404159 (E_RNA) where: Base-Base interactions energy: -602.429 where: short stacking energy: -253.300 Base-Backbone interact. energy: 1.551 local terms energy: -310.526064 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -70.416 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -872.355639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.355639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.255267 (E_RNA) where: Base-Base interactions energy: -595.670 where: short stacking energy: -238.507 Base-Backbone interact. energy: -0.656 local terms energy: -277.928916 where: bonds (distance) C4'-P energy: -67.238 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1282.784944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.784944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.295120 (E_RNA) where: Base-Base interactions energy: -859.428 where: short stacking energy: -404.324 Base-Backbone interact. energy: -1.858 local terms energy: -427.008979 where: bonds (distance) C4'-P energy: -80.591 bonds (distance) P-C4' energy: -67.159 flat angles C4'-P-C4' energy: -90.474 flat angles P-C4'-P energy: -70.576 tors. eta vs tors. theta energy: -118.209 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1268.028744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.028744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.227927 (E_RNA) where: Base-Base interactions energy: -884.042 where: short stacking energy: -370.583 Base-Backbone interact. energy: 4.132 local terms energy: -397.317964 where: bonds (distance) C4'-P energy: -62.554 bonds (distance) P-C4' energy: -70.072 flat angles C4'-P-C4' energy: -86.147 flat angles P-C4'-P energy: -66.477 tors. eta vs tors. theta energy: -112.068 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1195.831329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.831329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.770295 (E_RNA) where: Base-Base interactions energy: -796.606 where: short stacking energy: -355.938 Base-Backbone interact. energy: -0.749 local terms energy: -408.414920 where: bonds (distance) C4'-P energy: -77.461 bonds (distance) P-C4' energy: -78.777 flat angles C4'-P-C4' energy: -84.434 flat angles P-C4'-P energy: -52.716 tors. eta vs tors. theta energy: -115.027 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1170.896512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.896512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.286325 (E_RNA) where: Base-Base interactions energy: -804.722 where: short stacking energy: -358.806 Base-Backbone interact. energy: -0.670 local terms energy: -368.893618 where: bonds (distance) C4'-P energy: -73.184 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -74.378 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -109.963 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1150.140163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.140163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.332503 (E_RNA) where: Base-Base interactions energy: -789.091 where: short stacking energy: -361.187 Base-Backbone interact. energy: -0.359 local terms energy: -364.883186 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -65.011 flat angles C4'-P-C4' energy: -79.869 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -109.121 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1021.502406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.502406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.591427 (E_RNA) where: Base-Base interactions energy: -690.871 where: short stacking energy: -304.585 Base-Backbone interact. energy: -1.407 local terms energy: -330.313478 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -66.642 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -91.040 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1002.300755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.300755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.779731 (E_RNA) where: Base-Base interactions energy: -674.589 where: short stacking energy: -302.738 Base-Backbone interact. energy: 3.791 local terms energy: -333.982012 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -66.926 flat angles P-C4'-P energy: -49.089 tors. eta vs tors. theta energy: -94.870 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -957.193245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.193245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.949192 (E_RNA) where: Base-Base interactions energy: -633.094 where: short stacking energy: -273.886 Base-Backbone interact. energy: -0.058 local terms energy: -326.796747 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -84.621 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -911.775447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.775447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.016463 (E_RNA) where: Base-Base interactions energy: -604.975 where: short stacking energy: -255.737 Base-Backbone interact. energy: 0.182 local terms energy: -311.223431 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: 4.241 (S_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: 248 Temperature: 1.350000 Total energy: -887.977910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.977910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.698637 (E_RNA) where: Base-Base interactions energy: -587.213 where: short stacking energy: -253.849 Base-Backbone interact. energy: 0.334 local terms energy: -305.819640 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1305.039150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.039150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.848212 (E_RNA) where: Base-Base interactions energy: -881.177 where: short stacking energy: -400.150 Base-Backbone interact. energy: 1.210 local terms energy: -429.881980 where: bonds (distance) C4'-P energy: -76.919 bonds (distance) P-C4' energy: -78.692 flat angles C4'-P-C4' energy: -86.131 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -122.746 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1231.668522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.668522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.806846 (E_RNA) where: Base-Base interactions energy: -827.886 where: short stacking energy: -382.803 Base-Backbone interact. energy: -0.910 local terms energy: -410.010404 where: bonds (distance) C4'-P energy: -79.518 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -93.710 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -119.559 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1263.035297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.035297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.349874 (E_RNA) where: Base-Base interactions energy: -865.803 where: short stacking energy: -367.438 Base-Backbone interact. energy: -0.407 local terms energy: -405.139464 where: bonds (distance) C4'-P energy: -77.232 bonds (distance) P-C4' energy: -77.438 flat angles C4'-P-C4' energy: -78.597 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -115.598 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1176.048228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.048228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.754217 (E_RNA) where: Base-Base interactions energy: -797.091 where: short stacking energy: -352.861 Base-Backbone interact. energy: -0.539 local terms energy: -381.123814 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -110.894 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1133.608895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.608895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.074446 (E_RNA) where: Base-Base interactions energy: -770.321 where: short stacking energy: -331.522 Base-Backbone interact. energy: -1.498 local terms energy: -366.255230 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -79.772 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -97.561 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1040.701708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.701708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.308190 (E_RNA) where: Base-Base interactions energy: -700.153 where: short stacking energy: -310.542 Base-Backbone interact. energy: 3.805 local terms energy: -345.961124 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -86.344 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -976.719762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.719762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.737499 (E_RNA) where: Base-Base interactions energy: -683.417 where: short stacking energy: -292.568 Base-Backbone interact. energy: 1.866 local terms energy: -298.186370 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -962.324875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.324875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.736325 (E_RNA) where: Base-Base interactions energy: -633.399 where: short stacking energy: -276.036 Base-Backbone interact. energy: 0.402 local terms energy: -331.739312 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -76.077 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -83.840 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -934.779252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.779252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.157263 (E_RNA) where: Base-Base interactions energy: -626.903 where: short stacking energy: -275.635 Base-Backbone interact. energy: 4.760 local terms energy: -318.014177 where: bonds (distance) C4'-P energy: -60.998 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -877.498830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.498830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.756043 (E_RNA) where: Base-Base interactions energy: -594.365 where: short stacking energy: -247.539 Base-Backbone interact. energy: 1.451 local terms energy: -292.841948 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -66.498 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1278.654254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.654254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.378389 (E_RNA) where: Base-Base interactions energy: -867.239 where: short stacking energy: -376.844 Base-Backbone interact. energy: 1.631 local terms energy: -417.770124 where: bonds (distance) C4'-P energy: -73.807 bonds (distance) P-C4' energy: -80.329 flat angles C4'-P-C4' energy: -90.923 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -115.195 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1244.891535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.891535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.666258 (E_RNA) where: Base-Base interactions energy: -852.881 where: short stacking energy: -386.441 Base-Backbone interact. energy: 0.468 local terms energy: -402.253202 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -121.882 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1255.539703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.539703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.182456 (E_RNA) where: Base-Base interactions energy: -869.549 where: short stacking energy: -369.349 Base-Backbone interact. energy: -1.568 local terms energy: -396.064918 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -78.162 flat angles C4'-P-C4' energy: -82.585 flat angles P-C4'-P energy: -51.663 tors. eta vs tors. theta energy: -112.673 Dist. restrs. and SS energy: 11.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1173.357785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.357785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.573785 (E_RNA) where: Base-Base interactions energy: -798.456 where: short stacking energy: -355.597 Base-Backbone interact. energy: 1.406 local terms energy: -380.523349 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -70.443 flat angles C4'-P-C4' energy: -85.941 flat angles P-C4'-P energy: -52.287 tors. eta vs tors. theta energy: -112.849 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1110.335942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.335942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.066353 (E_RNA) where: Base-Base interactions energy: -748.798 where: short stacking energy: -314.246 Base-Backbone interact. energy: 1.676 local terms energy: -367.944590 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -69.645 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -103.689 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1075.061110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.061110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.944046 (E_RNA) where: Base-Base interactions energy: -735.205 where: short stacking energy: -314.480 Base-Backbone interact. energy: 0.761 local terms energy: -345.499434 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -75.450 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -93.137 Dist. restrs. and SS energy: 4.883 (S_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: 250 Temperature: 1.200000 Total energy: -1003.460610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.460610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.822529 (E_RNA) where: Base-Base interactions energy: -674.396 where: short stacking energy: -287.892 Base-Backbone interact. energy: -1.186 local terms energy: -330.239843 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -68.898 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -82.650 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -926.115038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.115038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.167312 (E_RNA) where: Base-Base interactions energy: -633.713 where: short stacking energy: -273.825 Base-Backbone interact. energy: -1.121 local terms energy: -298.333316 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -68.346 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1002.817609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.817609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.960646 (E_RNA) where: Base-Base interactions energy: -713.353 where: short stacking energy: -286.743 Base-Backbone interact. energy: 1.052 local terms energy: -296.658982 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -91.674 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -875.596284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.596284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.251012 (E_RNA) where: Base-Base interactions energy: -593.415 where: short stacking energy: -265.084 Base-Backbone interact. energy: -2.447 local terms energy: -284.389193 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: 4.655 (S_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: 251 Temperature: 0.900000 Total energy: -1293.216098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.216098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.907579 (E_RNA) where: Base-Base interactions energy: -889.749 where: short stacking energy: -407.886 Base-Backbone interact. energy: -0.598 local terms energy: -406.560329 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -70.288 flat angles C4'-P-C4' energy: -85.829 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -120.833 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1256.410939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.410939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.566887 (E_RNA) where: Base-Base interactions energy: -868.088 where: short stacking energy: -362.733 Base-Backbone interact. energy: -0.439 local terms energy: -396.040288 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -75.962 flat angles C4'-P-C4' energy: -84.528 flat angles P-C4'-P energy: -63.244 tors. eta vs tors. theta energy: -106.272 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1224.989871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.989871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.073027 (E_RNA) where: Base-Base interactions energy: -831.928 where: short stacking energy: -379.333 Base-Backbone interact. energy: -1.068 local terms energy: -402.077109 where: bonds (distance) C4'-P energy: -73.216 bonds (distance) P-C4' energy: -73.445 flat angles C4'-P-C4' energy: -82.157 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -119.601 Dist. restrs. and SS energy: 10.083 (S_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: 251 Temperature: 1.050000 Total energy: -1162.204480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.204480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.616049 (E_RNA) where: Base-Base interactions energy: -789.687 where: short stacking energy: -334.593 Base-Backbone interact. energy: -0.245 local terms energy: -375.683326 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -77.121 flat angles C4'-P-C4' energy: -84.047 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -98.541 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1068.674401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.674401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.719587 (E_RNA) where: Base-Base interactions energy: -734.742 where: short stacking energy: -298.757 Base-Backbone interact. energy: -1.387 local terms energy: -334.590395 where: bonds (distance) C4'-P energy: -67.348 bonds (distance) P-C4' energy: -76.365 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1070.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.893199 (E_RNA) where: Base-Base interactions energy: -741.248 where: short stacking energy: -311.872 Base-Backbone interact. energy: 0.607 local terms energy: -335.251395 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -59.315 tors. eta vs tors. theta energy: -82.180 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1021.711851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.711851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.424789 (E_RNA) where: Base-Base interactions energy: -693.496 where: short stacking energy: -302.818 Base-Backbone interact. energy: 1.328 local terms energy: -336.256728 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -70.450 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -92.791 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1001.043493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.043493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.996691 (E_RNA) where: Base-Base interactions energy: -692.453 where: short stacking energy: -295.902 Base-Backbone interact. energy: -0.067 local terms energy: -321.476300 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -74.960 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -86.443 Dist. restrs. and SS energy: 12.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -927.944235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.944235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.075850 (E_RNA) where: Base-Base interactions energy: -587.699 where: short stacking energy: -250.922 Base-Backbone interact. energy: -1.336 local terms energy: -343.041466 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -76.871 flat angles C4'-P-C4' energy: -72.383 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -87.242 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -911.745390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.745390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.574185 (E_RNA) where: Base-Base interactions energy: -592.189 where: short stacking energy: -254.217 Base-Backbone interact. energy: 0.446 local terms energy: -327.830753 where: bonds (distance) C4'-P energy: -68.913 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -66.451 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -83.817 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1281.764045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.764045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.146414 (E_RNA) where: Base-Base interactions energy: -875.104 where: short stacking energy: -405.836 Base-Backbone interact. energy: 0.051 local terms energy: -410.093406 where: bonds (distance) C4'-P energy: -68.500 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -87.065 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -125.385 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1269.860586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.860586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.363696 (E_RNA) where: Base-Base interactions energy: -874.469 where: short stacking energy: -387.735 Base-Backbone interact. energy: -0.288 local terms energy: -403.607037 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -85.950 flat angles P-C4'-P energy: -67.308 tors. eta vs tors. theta energy: -113.094 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1203.115497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.115497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.746190 (E_RNA) where: Base-Base interactions energy: -816.739 where: short stacking energy: -366.621 Base-Backbone interact. energy: -2.176 local terms energy: -389.831037 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -112.301 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1170.173963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.173963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.514131 (E_RNA) where: Base-Base interactions energy: -780.009 where: short stacking energy: -363.104 Base-Backbone interact. energy: -0.062 local terms energy: -393.443425 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -70.844 flat angles C4'-P-C4' energy: -89.357 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -106.555 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1080.043829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.043829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.293488 (E_RNA) where: Base-Base interactions energy: -735.694 where: short stacking energy: -310.408 Base-Backbone interact. energy: -0.123 local terms energy: -348.476103 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -73.433 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -52.379 tors. eta vs tors. theta energy: -86.391 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1066.464766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.464766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.642256 (E_RNA) where: Base-Base interactions energy: -715.989 where: short stacking energy: -311.978 Base-Backbone interact. energy: -1.344 local terms energy: -353.309819 where: bonds (distance) C4'-P energy: -72.098 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -69.391 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -97.906 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1010.914748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.914748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.809431 (E_RNA) where: Base-Base interactions energy: -688.581 where: short stacking energy: -283.048 Base-Backbone interact. energy: 2.844 local terms energy: -330.071962 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -72.057 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -97.292 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -960.912453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.912453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.643073 (E_RNA) where: Base-Base interactions energy: -697.362 where: short stacking energy: -284.552 Base-Backbone interact. energy: 1.126 local terms energy: -271.406970 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -76.402 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -956.062878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.062878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.281026 (E_RNA) where: Base-Base interactions energy: -663.859 where: short stacking energy: -284.311 Base-Backbone interact. energy: -2.381 local terms energy: -291.041148 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -852.299200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.299200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.777978 (E_RNA) where: Base-Base interactions energy: -575.114 where: short stacking energy: -227.918 Base-Backbone interact. energy: 0.150 local terms energy: -280.814068 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1303.656088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.656088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.854190 (E_RNA) where: Base-Base interactions energy: -892.601 where: short stacking energy: -390.894 Base-Backbone interact. energy: -0.325 local terms energy: -414.927880 where: bonds (distance) C4'-P energy: -74.674 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -87.709 flat angles P-C4'-P energy: -67.577 tors. eta vs tors. theta energy: -119.664 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1282.268529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.268529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.925603 (E_RNA) where: Base-Base interactions energy: -894.902 where: short stacking energy: -399.656 Base-Backbone interact. energy: -0.672 local terms energy: -393.352380 where: bonds (distance) C4'-P energy: -69.359 bonds (distance) P-C4' energy: -80.760 flat angles C4'-P-C4' energy: -81.356 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -113.586 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1220.849301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.849301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.810795 (E_RNA) where: Base-Base interactions energy: -837.197 where: short stacking energy: -366.672 Base-Backbone interact. energy: -0.175 local terms energy: -390.438330 where: bonds (distance) C4'-P energy: -75.925 bonds (distance) P-C4' energy: -69.760 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -56.748 tors. eta vs tors. theta energy: -104.849 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1208.372393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.372393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.783848 (E_RNA) where: Base-Base interactions energy: -833.395 where: short stacking energy: -365.481 Base-Backbone interact. energy: -1.409 local terms energy: -376.979599 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -122.134 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1101.239657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.239657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.060790 (E_RNA) where: Base-Base interactions energy: -737.874 where: short stacking energy: -304.317 Base-Backbone interact. energy: -1.100 local terms energy: -365.086644 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -100.824 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1077.297948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.297948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.607745 (E_RNA) where: Base-Base interactions energy: -736.647 where: short stacking energy: -324.668 Base-Backbone interact. energy: -1.215 local terms energy: -344.745692 where: bonds (distance) C4'-P energy: -67.741 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -58.267 tors. eta vs tors. theta energy: -97.239 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1026.287248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.287248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.315719 (E_RNA) where: Base-Base interactions energy: -692.051 where: short stacking energy: -292.058 Base-Backbone interact. energy: -0.009 local terms energy: -335.255503 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -78.593 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -86.389 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -973.500089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.500089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.560359 (E_RNA) where: Base-Base interactions energy: -664.905 where: short stacking energy: -276.619 Base-Backbone interact. energy: -1.629 local terms energy: -313.025937 where: bonds (distance) C4'-P energy: -67.495 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -908.514658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.514658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.819033 (E_RNA) where: Base-Base interactions energy: -620.728 where: short stacking energy: -249.442 Base-Backbone interact. energy: 4.075 local terms energy: -293.166252 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -877.863587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.863587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.695253 (E_RNA) where: Base-Base interactions energy: -606.584 where: short stacking energy: -256.487 Base-Backbone interact. energy: 0.629 local terms energy: -275.740829 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -73.958 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1292.236022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.236022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.095226 (E_RNA) where: Base-Base interactions energy: -884.267 where: short stacking energy: -409.292 Base-Backbone interact. energy: -0.713 local terms energy: -412.114994 where: bonds (distance) C4'-P energy: -75.553 bonds (distance) P-C4' energy: -70.361 flat angles C4'-P-C4' energy: -93.567 flat angles P-C4'-P energy: -53.957 tors. eta vs tors. theta energy: -118.676 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1278.089079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.089079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.666704 (E_RNA) where: Base-Base interactions energy: -882.309 where: short stacking energy: -380.525 Base-Backbone interact. energy: 1.012 local terms energy: -405.369778 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -68.408 tors. eta vs tors. theta energy: -115.564 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1237.798729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.798729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.098413 (E_RNA) where: Base-Base interactions energy: -850.045 where: short stacking energy: -376.616 Base-Backbone interact. energy: 1.897 local terms energy: -393.950478 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -88.464 flat angles P-C4'-P energy: -55.179 tors. eta vs tors. theta energy: -120.196 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1196.189116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.189116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.570481 (E_RNA) where: Base-Base interactions energy: -801.966 where: short stacking energy: -358.165 Base-Backbone interact. energy: -0.142 local terms energy: -400.461546 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -79.079 flat angles C4'-P-C4' energy: -75.666 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -118.809 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1104.988007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.765317 (E_RNA) where: Base-Base interactions energy: -737.779 where: short stacking energy: -308.700 Base-Backbone interact. energy: -2.249 local terms energy: -368.736770 where: bonds (distance) C4'-P energy: -81.249 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -82.497 flat angles P-C4'-P energy: -51.429 tors. eta vs tors. theta energy: -92.536 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1061.768824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.768824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.823592 (E_RNA) where: Base-Base interactions energy: -731.229 where: short stacking energy: -289.514 Base-Backbone interact. energy: -2.832 local terms energy: -332.762881 where: bonds (distance) C4'-P energy: -62.966 bonds (distance) P-C4' energy: -72.649 flat angles C4'-P-C4' energy: -71.589 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -85.744 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1017.292574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.292574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.639479 (E_RNA) where: Base-Base interactions energy: -689.910 where: short stacking energy: -298.239 Base-Backbone interact. energy: -1.709 local terms energy: -329.020196 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -80.226 Dist. restrs. and SS energy: 3.347 (S_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: 254 Temperature: 1.250000 Total energy: -984.590871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.590871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.716680 (E_RNA) where: Base-Base interactions energy: -670.192 where: short stacking energy: -285.913 Base-Backbone interact. energy: -0.677 local terms energy: -316.847528 where: bonds (distance) C4'-P energy: -65.251 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -73.628 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -956.800115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.800115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.988799 (E_RNA) where: Base-Base interactions energy: -645.086 where: short stacking energy: -269.547 Base-Backbone interact. energy: -1.129 local terms energy: -313.773948 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -75.108 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -877.225359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.225359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.966434 (E_RNA) where: Base-Base interactions energy: -589.207 where: short stacking energy: -246.069 Base-Backbone interact. energy: -0.414 local terms energy: -290.344734 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1294.944533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.944533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.396581 (E_RNA) where: Base-Base interactions energy: -887.969 where: short stacking energy: -395.896 Base-Backbone interact. energy: -1.533 local terms energy: -409.893818 where: bonds (distance) C4'-P energy: -72.501 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -83.343 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -121.015 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1297.732821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.881416 (E_RNA) where: Base-Base interactions energy: -893.736 where: short stacking energy: -392.560 Base-Backbone interact. energy: -1.614 local terms energy: -410.531474 where: bonds (distance) C4'-P energy: -77.575 bonds (distance) P-C4' energy: -78.895 flat angles C4'-P-C4' energy: -87.042 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -116.203 Dist. restrs. and SS energy: 8.149 (S_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: 255 Temperature: 1.000000 Total energy: -1226.040780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.040780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.906546 (E_RNA) where: Base-Base interactions energy: -855.418 where: short stacking energy: -363.124 Base-Backbone interact. energy: 0.248 local terms energy: -373.735685 where: bonds (distance) C4'-P energy: -68.358 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -49.029 tors. eta vs tors. theta energy: -112.943 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1195.002878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.002878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.213237 (E_RNA) where: Base-Base interactions energy: -835.687 where: short stacking energy: -372.404 Base-Backbone interact. energy: 1.665 local terms energy: -368.190899 where: bonds (distance) C4'-P energy: -63.062 bonds (distance) P-C4' energy: -61.600 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -118.748 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1138.785441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.785441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.292263 (E_RNA) where: Base-Base interactions energy: -778.208 where: short stacking energy: -353.311 Base-Backbone interact. energy: -0.922 local terms energy: -364.162665 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -62.149 flat angles C4'-P-C4' energy: -81.946 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -107.854 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1069.044865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.044865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.353709 (E_RNA) where: Base-Base interactions energy: -723.823 where: short stacking energy: -311.553 Base-Backbone interact. energy: 0.442 local terms energy: -347.972653 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -81.667 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -96.073 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1062.441322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.441322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.339014 (E_RNA) where: Base-Base interactions energy: -727.828 where: short stacking energy: -300.651 Base-Backbone interact. energy: -1.958 local terms energy: -335.553443 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -85.969 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -950.400453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.400453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.728956 (E_RNA) where: Base-Base interactions energy: -652.369 where: short stacking energy: -265.266 Base-Backbone interact. energy: -0.974 local terms energy: -305.386060 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -921.091454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.091454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.587534 (E_RNA) where: Base-Base interactions energy: -656.192 where: short stacking energy: -281.092 Base-Backbone interact. energy: -0.395 local terms energy: -269.000463 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -81.132 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -901.474795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.474795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.255745 (E_RNA) where: Base-Base interactions energy: -608.325 where: short stacking energy: -255.758 Base-Backbone interact. energy: 1.269 local terms energy: -297.199386 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -69.562 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -63.629 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1314.250156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.250156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.920855 (E_RNA) where: Base-Base interactions energy: -886.400 where: short stacking energy: -402.924 Base-Backbone interact. energy: -1.641 local terms energy: -430.879902 where: bonds (distance) C4'-P energy: -79.368 bonds (distance) P-C4' energy: -85.024 flat angles C4'-P-C4' energy: -85.062 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -124.112 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1287.091437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.091437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.968163 (E_RNA) where: Base-Base interactions energy: -877.474 where: short stacking energy: -384.561 Base-Backbone interact. energy: -0.052 local terms energy: -416.441480 where: bonds (distance) C4'-P energy: -74.491 bonds (distance) P-C4' energy: -80.249 flat angles C4'-P-C4' energy: -82.820 flat angles P-C4'-P energy: -66.433 tors. eta vs tors. theta energy: -112.448 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1231.022705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.022705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.153086 (E_RNA) where: Base-Base interactions energy: -840.774 where: short stacking energy: -378.507 Base-Backbone interact. energy: -0.523 local terms energy: -393.855439 where: bonds (distance) C4'-P energy: -73.013 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -121.447 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1186.198849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.198849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.243416 (E_RNA) where: Base-Base interactions energy: -801.363 where: short stacking energy: -362.285 Base-Backbone interact. energy: -0.691 local terms energy: -392.189271 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -88.313 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -120.781 Dist. restrs. and SS energy: 8.045 (S_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: 256 Temperature: 1.100000 Total energy: -1148.032189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.032189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.726466 (E_RNA) where: Base-Base interactions energy: -783.326 where: short stacking energy: -351.780 Base-Backbone interact. energy: -0.338 local terms energy: -369.062492 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -79.838 flat angles C4'-P-C4' energy: -82.186 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -107.955 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1056.361877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.361877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.046897 (E_RNA) where: Base-Base interactions energy: -713.106 where: short stacking energy: -318.749 Base-Backbone interact. energy: -0.817 local terms energy: -343.124182 where: bonds (distance) C4'-P energy: -65.557 bonds (distance) P-C4' energy: -62.478 flat angles C4'-P-C4' energy: -76.860 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -88.029 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1065.912736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.912736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.997800 (E_RNA) where: Base-Base interactions energy: -721.116 where: short stacking energy: -306.660 Base-Backbone interact. energy: -1.104 local terms energy: -351.777165 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -65.233 flat angles C4'-P-C4' energy: -77.008 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -92.947 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -934.596339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.596339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.543072 (E_RNA) where: Base-Base interactions energy: -625.235 where: short stacking energy: -284.389 Base-Backbone interact. energy: -1.961 local terms energy: -315.346260 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -70.570 flat angles C4'-P-C4' energy: -72.768 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -971.572618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.572618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.398839 (E_RNA) where: Base-Base interactions energy: -658.704 where: short stacking energy: -273.548 Base-Backbone interact. energy: -0.882 local terms energy: -313.812694 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -85.690 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -938.321989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.321989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.100345 (E_RNA) where: Base-Base interactions energy: -618.657 where: short stacking energy: -266.809 Base-Backbone interact. energy: -0.352 local terms energy: -323.090758 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -55.992 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1308.797909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.797909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.037660 (E_RNA) where: Base-Base interactions energy: -902.389 where: short stacking energy: -410.158 Base-Backbone interact. energy: -0.449 local terms energy: -410.199458 where: bonds (distance) C4'-P energy: -79.613 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -82.323 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -122.562 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1252.492389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.492389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.926309 (E_RNA) where: Base-Base interactions energy: -843.193 where: short stacking energy: -369.753 Base-Backbone interact. energy: -1.218 local terms energy: -410.515142 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -90.142 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -118.157 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1245.656418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.656418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.229128 (E_RNA) where: Base-Base interactions energy: -893.912 where: short stacking energy: -375.235 Base-Backbone interact. energy: 0.403 local terms energy: -362.720066 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -54.185 tors. eta vs tors. theta energy: -106.967 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1171.719363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.719363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.931438 (E_RNA) where: Base-Base interactions energy: -795.160 where: short stacking energy: -357.739 Base-Backbone interact. energy: 0.189 local terms energy: -387.960475 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -80.885 flat angles P-C4'-P energy: -62.194 tors. eta vs tors. theta energy: -112.197 Dist. restrs. and SS energy: 11.212 (S_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: 257 Temperature: 1.100000 Total energy: -1105.276990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.276990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.930891 (E_RNA) where: Base-Base interactions energy: -755.844 where: short stacking energy: -337.144 Base-Backbone interact. energy: -1.179 local terms energy: -351.908400 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -104.728 Dist. restrs. and SS energy: 3.654 (S_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: 257 Temperature: 1.150000 Total energy: -1091.484962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.484962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.628127 (E_RNA) where: Base-Base interactions energy: -768.377 where: short stacking energy: -320.422 Base-Backbone interact. energy: 0.784 local terms energy: -333.034294 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -64.219 flat angles C4'-P-C4' energy: -70.113 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -93.062 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1033.188988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.188988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.394795 (E_RNA) where: Base-Base interactions energy: -693.023 where: short stacking energy: -305.095 Base-Backbone interact. energy: -0.484 local terms energy: -343.887020 where: bonds (distance) C4'-P energy: -63.643 bonds (distance) P-C4' energy: -67.410 flat angles C4'-P-C4' energy: -73.404 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -94.652 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -955.788874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.788874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.515734 (E_RNA) where: Base-Base interactions energy: -640.002 where: short stacking energy: -264.802 Base-Backbone interact. energy: -0.626 local terms energy: -318.887781 where: bonds (distance) C4'-P energy: -61.926 bonds (distance) P-C4' energy: -73.497 flat angles C4'-P-C4' energy: -71.330 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -77.991 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -936.464221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.464221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.739687 (E_RNA) where: Base-Base interactions energy: -622.862 where: short stacking energy: -272.928 Base-Backbone interact. energy: -1.613 local terms energy: -314.264735 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -864.075751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.075751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.123050 (E_RNA) where: Base-Base interactions energy: -581.624 where: short stacking energy: -239.137 Base-Backbone interact. energy: -1.079 local terms energy: -284.420667 where: bonds (distance) C4'-P energy: -62.359 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -70.769 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1301.795222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.795222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.647382 (E_RNA) where: Base-Base interactions energy: -878.874 where: short stacking energy: -405.654 Base-Backbone interact. energy: -2.176 local terms energy: -424.597205 where: bonds (distance) C4'-P energy: -74.192 bonds (distance) P-C4' energy: -80.554 flat angles C4'-P-C4' energy: -87.988 flat angles P-C4'-P energy: -60.983 tors. eta vs tors. theta energy: -120.881 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1231.989627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.989627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.529526 (E_RNA) where: Base-Base interactions energy: -833.042 where: short stacking energy: -359.137 Base-Backbone interact. energy: -2.019 local terms energy: -401.469137 where: bonds (distance) C4'-P energy: -65.463 bonds (distance) P-C4' energy: -80.880 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -115.351 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1246.394064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.394064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.100216 (E_RNA) where: Base-Base interactions energy: -874.846 where: short stacking energy: -350.897 Base-Backbone interact. energy: -0.209 local terms energy: -380.045309 where: bonds (distance) C4'-P energy: -71.074 bonds (distance) P-C4' energy: -72.805 flat angles C4'-P-C4' energy: -80.845 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -101.847 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1179.585329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.585329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.843695 (E_RNA) where: Base-Base interactions energy: -811.344 where: short stacking energy: -374.018 Base-Backbone interact. energy: 1.316 local terms energy: -377.815162 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -83.565 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -111.903 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1161.518583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.518583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.043012 (E_RNA) where: Base-Base interactions energy: -787.933 where: short stacking energy: -345.554 Base-Backbone interact. energy: -1.086 local terms energy: -376.024449 where: bonds (distance) C4'-P energy: -75.348 bonds (distance) P-C4' energy: -66.108 flat angles C4'-P-C4' energy: -78.019 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -109.676 Dist. restrs. and SS energy: 3.524 (S_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: 258 Temperature: 1.150000 Total energy: -1061.403101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.403101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.905689 (E_RNA) where: Base-Base interactions energy: -742.994 where: short stacking energy: -301.754 Base-Backbone interact. energy: -0.657 local terms energy: -327.254739 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -95.934 Dist. restrs. and SS energy: 9.503 (S_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: 258 Temperature: 1.200000 Total energy: -1022.494742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.494742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.238142 (E_RNA) where: Base-Base interactions energy: -697.921 where: short stacking energy: -299.414 Base-Backbone interact. energy: -0.584 local terms energy: -333.733450 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -58.746 tors. eta vs tors. theta energy: -92.303 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -971.094522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.094522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.675116 (E_RNA) where: Base-Base interactions energy: -674.007 where: short stacking energy: -272.644 Base-Backbone interact. energy: -1.227 local terms energy: -297.441515 where: bonds (distance) C4'-P energy: -66.598 bonds (distance) P-C4' energy: -71.378 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -923.233677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.233677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.446160 (E_RNA) where: Base-Base interactions energy: -635.569 where: short stacking energy: -275.348 Base-Backbone interact. energy: -0.715 local terms energy: -289.162308 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -69.755 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -77.415 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -825.354118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.354118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.157522 (E_RNA) where: Base-Base interactions energy: -578.498 where: short stacking energy: -244.638 Base-Backbone interact. energy: -0.492 local terms energy: -258.166939 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1289.455793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.455793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.277931 (E_RNA) where: Base-Base interactions energy: -871.421 where: short stacking energy: -397.523 Base-Backbone interact. energy: -1.878 local terms energy: -419.978977 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -82.007 flat angles C4'-P-C4' energy: -81.396 flat angles P-C4'-P energy: -64.049 tors. eta vs tors. theta energy: -121.717 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1247.369094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.369094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.538507 (E_RNA) where: Base-Base interactions energy: -851.754 where: short stacking energy: -381.010 Base-Backbone interact. energy: -0.553 local terms energy: -399.230805 where: bonds (distance) C4'-P energy: -75.014 bonds (distance) P-C4' energy: -74.992 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -107.814 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1239.798430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.798430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.740903 (E_RNA) where: Base-Base interactions energy: -866.968 where: short stacking energy: -389.285 Base-Backbone interact. energy: -1.270 local terms energy: -380.503053 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -75.688 flat angles P-C4'-P energy: -58.665 tors. eta vs tors. theta energy: -110.188 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1172.028244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.028244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.647091 (E_RNA) where: Base-Base interactions energy: -813.306 where: short stacking energy: -368.494 Base-Backbone interact. energy: -0.909 local terms energy: -366.431807 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -81.323 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -109.848 Dist. restrs. and SS energy: 8.619 (S_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: 259 Temperature: 1.100000 Total energy: -1180.047182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.047182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.891794 (E_RNA) where: Base-Base interactions energy: -802.672 where: short stacking energy: -362.980 Base-Backbone interact. energy: -0.148 local terms energy: -382.071881 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -73.092 flat angles C4'-P-C4' energy: -70.753 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -116.377 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1061.439635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.439635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.026272 (E_RNA) where: Base-Base interactions energy: -715.319 where: short stacking energy: -296.551 Base-Backbone interact. energy: 0.974 local terms energy: -352.681576 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -73.355 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -94.493 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -991.484068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.484068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.317974 (E_RNA) where: Base-Base interactions energy: -675.191 where: short stacking energy: -293.764 Base-Backbone interact. energy: 2.745 local terms energy: -320.871548 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -85.012 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -978.294608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.294608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.283006 (E_RNA) where: Base-Base interactions energy: -671.150 where: short stacking energy: -283.694 Base-Backbone interact. energy: -2.072 local terms energy: -309.061349 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -910.670740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.670740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.001783 (E_RNA) where: Base-Base interactions energy: -608.319 where: short stacking energy: -269.877 Base-Backbone interact. energy: -0.061 local terms energy: -303.621671 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -894.993341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.993341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.673660 (E_RNA) where: Base-Base interactions energy: -593.283 where: short stacking energy: -247.030 Base-Backbone interact. energy: -1.564 local terms energy: -313.826249 where: bonds (distance) C4'-P energy: -73.397 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: 13.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1290.760192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.760192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.236310 (E_RNA) where: Base-Base interactions energy: -869.594 where: short stacking energy: -402.067 Base-Backbone interact. energy: -1.161 local terms energy: -424.481815 where: bonds (distance) C4'-P energy: -79.873 bonds (distance) P-C4' energy: -75.694 flat angles C4'-P-C4' energy: -88.288 flat angles P-C4'-P energy: -57.667 tors. eta vs tors. theta energy: -122.960 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1244.755278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.755278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.743616 (E_RNA) where: Base-Base interactions energy: -830.562 where: short stacking energy: -374.837 Base-Backbone interact. energy: -0.284 local terms energy: -417.897135 where: bonds (distance) C4'-P energy: -72.980 bonds (distance) P-C4' energy: -76.264 flat angles C4'-P-C4' energy: -90.054 flat angles P-C4'-P energy: -62.719 tors. eta vs tors. theta energy: -115.879 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1262.858765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.858765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.354880 (E_RNA) where: Base-Base interactions energy: -871.581 where: short stacking energy: -385.735 Base-Backbone interact. energy: -0.584 local terms energy: -399.189946 where: bonds (distance) C4'-P energy: -69.244 bonds (distance) P-C4' energy: -85.909 flat angles C4'-P-C4' energy: -82.483 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -111.738 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1161.496058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.496058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.623149 (E_RNA) where: Base-Base interactions energy: -793.731 where: short stacking energy: -358.407 Base-Backbone interact. energy: 1.247 local terms energy: -380.139129 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -79.749 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -114.086 Dist. restrs. and SS energy: 11.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1150.006956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.006956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.285587 (E_RNA) where: Base-Base interactions energy: -775.893 where: short stacking energy: -337.035 Base-Backbone interact. energy: 1.466 local terms energy: -379.858715 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -76.403 flat angles C4'-P-C4' energy: -73.097 flat angles P-C4'-P energy: -52.141 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1054.053024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.053024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.843620 (E_RNA) where: Base-Base interactions energy: -726.753 where: short stacking energy: -314.689 Base-Backbone interact. energy: -0.025 local terms energy: -333.065367 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -97.584 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1007.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.835933 (E_RNA) where: Base-Base interactions energy: -674.992 where: short stacking energy: -293.121 Base-Backbone interact. energy: 2.267 local terms energy: -336.110232 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -94.204 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1001.247136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.247136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.048208 (E_RNA) where: Base-Base interactions energy: -682.133 where: short stacking energy: -297.638 Base-Backbone interact. energy: 4.168 local terms energy: -326.083035 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -73.761 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -90.666 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -917.977369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.977369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.886700 (E_RNA) where: Base-Base interactions energy: -620.346 where: short stacking energy: -267.416 Base-Backbone interact. energy: -0.936 local terms energy: -301.604787 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -881.068735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.068735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.044319 (E_RNA) where: Base-Base interactions energy: -619.222 where: short stacking energy: -249.573 Base-Backbone interact. energy: -1.642 local terms energy: -266.180547 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -66.563 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1289.608695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.608695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.623176 (E_RNA) where: Base-Base interactions energy: -886.789 where: short stacking energy: -396.284 Base-Backbone interact. energy: -1.773 local terms energy: -404.060998 where: bonds (distance) C4'-P energy: -69.450 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -83.604 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -119.395 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1289.291046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.291046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.914803 (E_RNA) where: Base-Base interactions energy: -892.837 where: short stacking energy: -383.988 Base-Backbone interact. energy: -0.496 local terms energy: -405.581594 where: bonds (distance) C4'-P energy: -72.547 bonds (distance) P-C4' energy: -78.052 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -59.531 tors. eta vs tors. theta energy: -118.181 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1214.211017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.211017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.520221 (E_RNA) where: Base-Base interactions energy: -824.513 where: short stacking energy: -359.749 Base-Backbone interact. energy: -1.516 local terms energy: -391.491501 where: bonds (distance) C4'-P energy: -74.594 bonds (distance) P-C4' energy: -81.730 flat angles C4'-P-C4' energy: -82.358 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -97.869 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1187.774359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.774359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.455499 (E_RNA) where: Base-Base interactions energy: -806.267 where: short stacking energy: -361.697 Base-Backbone interact. energy: -1.033 local terms energy: -384.155716 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -86.154 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -119.732 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1154.740706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.740706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.112071 (E_RNA) where: Base-Base interactions energy: -786.470 where: short stacking energy: -357.447 Base-Backbone interact. energy: 2.280 local terms energy: -377.921558 where: bonds (distance) C4'-P energy: -75.500 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -87.618 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -107.919 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1063.594781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.594781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.592662 (E_RNA) where: Base-Base interactions energy: -736.835 where: short stacking energy: -316.363 Base-Backbone interact. energy: -1.359 local terms energy: -331.398357 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1016.332727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.332727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.946189 (E_RNA) where: Base-Base interactions energy: -689.252 where: short stacking energy: -298.238 Base-Backbone interact. energy: -2.118 local terms energy: -326.576830 where: bonds (distance) C4'-P energy: -62.349 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -956.416072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.416072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.516905 (E_RNA) where: Base-Base interactions energy: -665.170 where: short stacking energy: -279.853 Base-Backbone interact. energy: -0.471 local terms energy: -295.875795 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -84.314 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -882.499249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.499249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.846508 (E_RNA) where: Base-Base interactions energy: -587.879 where: short stacking energy: -251.587 Base-Backbone interact. energy: -0.411 local terms energy: -298.557105 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -68.153 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -68.014 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -857.788398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.788398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.371591 (E_RNA) where: Base-Base interactions energy: -583.258 where: short stacking energy: -233.210 Base-Backbone interact. energy: -0.438 local terms energy: -281.675449 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -55.091 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1300.373303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.373303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.848384 (E_RNA) where: Base-Base interactions energy: -882.208 where: short stacking energy: -423.670 Base-Backbone interact. energy: -1.634 local terms energy: -420.006273 where: bonds (distance) C4'-P energy: -76.262 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -75.448 flat angles P-C4'-P energy: -72.329 tors. eta vs tors. theta energy: -126.605 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1278.268119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.268119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.483239 (E_RNA) where: Base-Base interactions energy: -887.502 where: short stacking energy: -366.621 Base-Backbone interact. energy: -0.538 local terms energy: -400.443020 where: bonds (distance) C4'-P energy: -77.486 bonds (distance) P-C4' energy: -78.336 flat angles C4'-P-C4' energy: -92.056 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -105.761 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1211.566897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.566897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.874831 (E_RNA) where: Base-Base interactions energy: -837.202 where: short stacking energy: -365.409 Base-Backbone interact. energy: 0.445 local terms energy: -378.117786 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -85.803 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -110.470 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1197.157704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.157704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.280134 (E_RNA) where: Base-Base interactions energy: -804.463 where: short stacking energy: -344.890 Base-Backbone interact. energy: -2.609 local terms energy: -393.209022 where: bonds (distance) C4'-P energy: -65.676 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -116.734 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1084.104247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.104247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.727501 (E_RNA) where: Base-Base interactions energy: -737.362 where: short stacking energy: -315.309 Base-Backbone interact. energy: -0.401 local terms energy: -351.964179 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -72.063 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1085.019682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.019682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.430006 (E_RNA) where: Base-Base interactions energy: -742.483 where: short stacking energy: -319.383 Base-Backbone interact. energy: 3.443 local terms energy: -355.389808 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -83.488 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -95.449 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -965.740207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.740207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.644071 (E_RNA) where: Base-Base interactions energy: -638.169 where: short stacking energy: -275.034 Base-Backbone interact. energy: -1.452 local terms energy: -332.023054 where: bonds (distance) C4'-P energy: -71.405 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -969.877434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.877434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.323860 (E_RNA) where: Base-Base interactions energy: -648.269 where: short stacking energy: -272.229 Base-Backbone interact. energy: 1.425 local terms energy: -325.479598 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -67.491 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -82.571 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -922.793275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.793275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.244599 (E_RNA) where: Base-Base interactions energy: -645.743 where: short stacking energy: -258.144 Base-Backbone interact. energy: 0.121 local terms energy: -278.622352 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -72.577 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -869.412734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.412734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.668584 (E_RNA) where: Base-Base interactions energy: -586.080 where: short stacking energy: -252.216 Base-Backbone interact. energy: 1.122 local terms energy: -288.710563 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1283.524931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.524931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.654536 (E_RNA) where: Base-Base interactions energy: -886.126 where: short stacking energy: -383.695 Base-Backbone interact. energy: -1.727 local terms energy: -399.801192 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -73.688 flat angles C4'-P-C4' energy: -76.748 flat angles P-C4'-P energy: -60.996 tors. eta vs tors. theta energy: -120.754 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1305.220725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.220725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.721641 (E_RNA) where: Base-Base interactions energy: -902.186 where: short stacking energy: -385.098 Base-Backbone interact. energy: -0.983 local terms energy: -408.552254 where: bonds (distance) C4'-P energy: -77.282 bonds (distance) P-C4' energy: -68.805 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -62.559 tors. eta vs tors. theta energy: -119.827 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1171.439229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.439229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.530714 (E_RNA) where: Base-Base interactions energy: -805.788 where: short stacking energy: -327.462 Base-Backbone interact. energy: 1.012 local terms energy: -370.754273 where: bonds (distance) C4'-P energy: -74.305 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -53.397 tors. eta vs tors. theta energy: -100.448 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1181.703032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.703032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.953446 (E_RNA) where: Base-Base interactions energy: -786.218 where: short stacking energy: -356.376 Base-Backbone interact. energy: 0.871 local terms energy: -399.605863 where: bonds (distance) C4'-P energy: -72.671 bonds (distance) P-C4' energy: -73.456 flat angles C4'-P-C4' energy: -81.443 flat angles P-C4'-P energy: -60.012 tors. eta vs tors. theta energy: -112.024 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1124.641655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.641655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.028949 (E_RNA) where: Base-Base interactions energy: -774.538 where: short stacking energy: -338.220 Base-Backbone interact. energy: 3.760 local terms energy: -360.251182 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -78.762 flat angles P-C4'-P energy: -55.912 tors. eta vs tors. theta energy: -105.683 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1125.112419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.112419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.063535 (E_RNA) where: Base-Base interactions energy: -763.905 where: short stacking energy: -332.634 Base-Backbone interact. energy: -0.958 local terms energy: -368.200975 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -986.175282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.175282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.950254 (E_RNA) where: Base-Base interactions energy: -681.425 where: short stacking energy: -292.936 Base-Backbone interact. energy: -1.416 local terms energy: -305.108952 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -86.954 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -982.521297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.521297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.066809 (E_RNA) where: Base-Base interactions energy: -660.911 where: short stacking energy: -284.958 Base-Backbone interact. energy: -0.664 local terms energy: -323.491765 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -923.092346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.092346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.528206 (E_RNA) where: Base-Base interactions energy: -631.350 where: short stacking energy: -282.553 Base-Backbone interact. energy: -1.309 local terms energy: -293.869990 where: bonds (distance) C4'-P energy: -67.735 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -868.518743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.518743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.851548 (E_RNA) where: Base-Base interactions energy: -590.749 where: short stacking energy: -265.241 Base-Backbone interact. energy: -0.156 local terms energy: -281.946613 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1279.072423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.135987 (E_RNA) where: Base-Base interactions energy: -873.914 where: short stacking energy: -394.384 Base-Backbone interact. energy: -1.220 local terms energy: -408.002025 where: bonds (distance) C4'-P energy: -72.913 bonds (distance) P-C4' energy: -73.687 flat angles C4'-P-C4' energy: -79.406 flat angles P-C4'-P energy: -57.911 tors. eta vs tors. theta energy: -124.085 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1262.102356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.102356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.000717 (E_RNA) where: Base-Base interactions energy: -887.967 where: short stacking energy: -375.859 Base-Backbone interact. energy: 1.198 local terms energy: -385.232125 where: bonds (distance) C4'-P energy: -77.801 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -110.125 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1205.712917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.712917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.098553 (E_RNA) where: Base-Base interactions energy: -826.671 where: short stacking energy: -358.787 Base-Backbone interact. energy: 1.796 local terms energy: -384.223567 where: bonds (distance) C4'-P energy: -71.621 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -73.532 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -114.277 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1144.884287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.884287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.183102 (E_RNA) where: Base-Base interactions energy: -774.366 where: short stacking energy: -327.523 Base-Backbone interact. energy: -2.377 local terms energy: -372.440478 where: bonds (distance) C4'-P energy: -67.954 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -81.566 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -107.952 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1140.485177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.485177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.447873 (E_RNA) where: Base-Base interactions energy: -789.025 where: short stacking energy: -334.063 Base-Backbone interact. energy: -0.767 local terms energy: -358.655723 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -72.999 flat angles C4'-P-C4' energy: -73.037 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -104.082 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1087.194222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.194222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.440333 (E_RNA) where: Base-Base interactions energy: -736.958 where: short stacking energy: -319.756 Base-Backbone interact. energy: -1.195 local terms energy: -356.287443 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -80.143 flat angles C4'-P-C4' energy: -73.767 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -104.913 Dist. restrs. and SS energy: 7.246 (S_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: 264 Temperature: 1.200000 Total energy: -1009.169338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.169338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.907064 (E_RNA) where: Base-Base interactions energy: -678.131 where: short stacking energy: -286.427 Base-Backbone interact. energy: -1.293 local terms energy: -334.483726 where: bonds (distance) C4'-P energy: -74.626 bonds (distance) P-C4' energy: -64.542 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -945.471439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.471439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.149334 (E_RNA) where: Base-Base interactions energy: -618.453 where: short stacking energy: -272.686 Base-Backbone interact. energy: -0.730 local terms energy: -328.966123 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -83.701 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -919.057490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.057490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.901295 (E_RNA) where: Base-Base interactions energy: -622.507 where: short stacking energy: -260.459 Base-Backbone interact. energy: -0.435 local terms energy: -298.959355 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -72.427 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -912.790329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.790329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.035582 (E_RNA) where: Base-Base interactions energy: -611.457 where: short stacking energy: -256.905 Base-Backbone interact. energy: 5.720 local terms energy: -309.298564 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1303.499855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.499855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.690832 (E_RNA) where: Base-Base interactions energy: -902.180 where: short stacking energy: -408.310 Base-Backbone interact. energy: -0.680 local terms energy: -403.830300 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -69.957 flat angles C4'-P-C4' energy: -89.024 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -118.917 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1270.171764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.171764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.365989 (E_RNA) where: Base-Base interactions energy: -864.862 where: short stacking energy: -382.924 Base-Backbone interact. energy: -0.422 local terms energy: -415.082182 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -82.803 flat angles C4'-P-C4' energy: -89.778 flat angles P-C4'-P energy: -63.514 tors. eta vs tors. theta energy: -112.146 Dist. restrs. and SS energy: 10.194 (S_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: 265 Temperature: 1.000000 Total energy: -1213.230115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.230115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.649405 (E_RNA) where: Base-Base interactions energy: -840.683 where: short stacking energy: -359.467 Base-Backbone interact. energy: -2.313 local terms energy: -374.653812 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -75.178 flat angles C4'-P-C4' energy: -80.336 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -112.301 Dist. restrs. and SS energy: 4.419 (S_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: 265 Temperature: 1.050000 Total energy: -1160.002308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.002308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.970689 (E_RNA) where: Base-Base interactions energy: -792.938 where: short stacking energy: -342.043 Base-Backbone interact. energy: -1.138 local terms energy: -367.894508 where: bonds (distance) C4'-P energy: -67.379 bonds (distance) P-C4' energy: -69.429 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -102.515 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1133.647368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.647368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.096498 (E_RNA) where: Base-Base interactions energy: -773.096 where: short stacking energy: -321.251 Base-Backbone interact. energy: 0.223 local terms energy: -367.223124 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -70.473 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -100.157 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1101.134223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.134223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.879639 (E_RNA) where: Base-Base interactions energy: -757.959 where: short stacking energy: -331.781 Base-Backbone interact. energy: 1.033 local terms energy: -349.953585 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -73.077 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -56.934 tors. eta vs tors. theta energy: -105.368 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1021.669725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.669725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.095138 (E_RNA) where: Base-Base interactions energy: -709.336 where: short stacking energy: -314.850 Base-Backbone interact. energy: -0.006 local terms energy: -317.753537 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -96.567 Dist. restrs. and SS energy: 5.425 (S_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: 265 Temperature: 1.250000 Total energy: -944.902586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.902586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.643052 (E_RNA) where: Base-Base interactions energy: -635.941 where: short stacking energy: -268.698 Base-Backbone interact. energy: -1.544 local terms energy: -312.157535 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -76.719 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -932.936927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.936927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.020186 (E_RNA) where: Base-Base interactions energy: -628.800 where: short stacking energy: -264.614 Base-Backbone interact. energy: -0.326 local terms energy: -304.894286 where: bonds (distance) C4'-P energy: -61.156 bonds (distance) P-C4' energy: -66.048 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -76.493 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -874.178250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.178250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.915417 (E_RNA) where: Base-Base interactions energy: -586.283 where: short stacking energy: -247.240 Base-Backbone interact. energy: -1.383 local terms energy: -289.249137 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1283.037137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.037137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.529034 (E_RNA) where: Base-Base interactions energy: -884.157 where: short stacking energy: -404.312 Base-Backbone interact. energy: -0.477 local terms energy: -401.894794 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -74.055 flat angles C4'-P-C4' energy: -81.797 flat angles P-C4'-P energy: -67.872 tors. eta vs tors. theta energy: -116.446 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1299.209124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.209124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.906862 (E_RNA) where: Base-Base interactions energy: -903.722 where: short stacking energy: -378.194 Base-Backbone interact. energy: -0.739 local terms energy: -402.446441 where: bonds (distance) C4'-P energy: -72.757 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -86.235 flat angles P-C4'-P energy: -60.626 tors. eta vs tors. theta energy: -113.082 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1207.911652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.911652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.012099 (E_RNA) where: Base-Base interactions energy: -819.483 where: short stacking energy: -366.108 Base-Backbone interact. energy: -0.455 local terms energy: -391.074175 where: bonds (distance) C4'-P energy: -64.789 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -86.939 flat angles P-C4'-P energy: -58.148 tors. eta vs tors. theta energy: -113.865 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1182.396276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.396276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.770222 (E_RNA) where: Base-Base interactions energy: -812.745 where: short stacking energy: -358.693 Base-Backbone interact. energy: 1.106 local terms energy: -376.131751 where: bonds (distance) C4'-P energy: -73.680 bonds (distance) P-C4' energy: -71.441 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -109.856 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1134.671684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.671684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.242773 (E_RNA) where: Base-Base interactions energy: -778.508 where: short stacking energy: -347.049 Base-Backbone interact. energy: 1.205 local terms energy: -366.940501 where: bonds (distance) C4'-P energy: -69.216 bonds (distance) P-C4' energy: -66.658 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -106.399 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1112.529571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.529571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.788512 (E_RNA) where: Base-Base interactions energy: -743.450 where: short stacking energy: -316.445 Base-Backbone interact. energy: 0.578 local terms energy: -374.917259 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -71.386 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -107.297 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1035.890478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.570541 (E_RNA) where: Base-Base interactions energy: -709.743 where: short stacking energy: -301.492 Base-Backbone interact. energy: -0.989 local terms energy: -326.838173 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -73.691 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -86.472 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -973.093125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.093125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.382857 (E_RNA) where: Base-Base interactions energy: -656.325 where: short stacking energy: -285.530 Base-Backbone interact. energy: -1.528 local terms energy: -316.529863 where: bonds (distance) C4'-P energy: -60.104 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -76.065 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -940.938347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.938347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.982461 (E_RNA) where: Base-Base interactions energy: -630.460 where: short stacking energy: -267.530 Base-Backbone interact. energy: 0.003 local terms energy: -312.525581 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -77.976 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -834.213596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.213596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.082679 (E_RNA) where: Base-Base interactions energy: -568.694 where: short stacking energy: -232.097 Base-Backbone interact. energy: -0.148 local terms energy: -271.240562 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1279.940238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.940238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.394188 (E_RNA) where: Base-Base interactions energy: -881.499 where: short stacking energy: -393.738 Base-Backbone interact. energy: -1.998 local terms energy: -400.896598 where: bonds (distance) C4'-P energy: -72.127 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -81.235 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -116.620 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1285.957725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.957725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.233388 (E_RNA) where: Base-Base interactions energy: -879.806 where: short stacking energy: -358.379 Base-Backbone interact. energy: 0.428 local terms energy: -413.855135 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -78.857 flat angles C4'-P-C4' energy: -87.082 flat angles P-C4'-P energy: -61.344 tors. eta vs tors. theta energy: -120.965 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1208.334290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.334290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.186691 (E_RNA) where: Base-Base interactions energy: -824.080 where: short stacking energy: -382.611 Base-Backbone interact. energy: -1.575 local terms energy: -385.531928 where: bonds (distance) C4'-P energy: -66.109 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -86.706 flat angles P-C4'-P energy: -53.989 tors. eta vs tors. theta energy: -114.404 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1205.325932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.325932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.109158 (E_RNA) where: Base-Base interactions energy: -813.201 where: short stacking energy: -351.492 Base-Backbone interact. energy: 1.430 local terms energy: -397.337772 where: bonds (distance) C4'-P energy: -71.234 bonds (distance) P-C4' energy: -77.030 flat angles C4'-P-C4' energy: -82.425 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -115.333 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1113.210787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.210787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.228459 (E_RNA) where: Base-Base interactions energy: -768.922 where: short stacking energy: -341.980 Base-Backbone interact. energy: 0.855 local terms energy: -358.161547 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -74.944 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -105.629 Dist. restrs. and SS energy: 13.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1115.640187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.640187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.682844 (E_RNA) where: Base-Base interactions energy: -742.281 where: short stacking energy: -337.224 Base-Backbone interact. energy: -1.344 local terms energy: -377.057307 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -78.327 flat angles P-C4'-P energy: -59.872 tors. eta vs tors. theta energy: -111.381 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1063.495361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.495361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.328883 (E_RNA) where: Base-Base interactions energy: -733.611 where: short stacking energy: -283.571 Base-Backbone interact. energy: 0.822 local terms energy: -334.540381 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -74.233 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -94.423 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -991.047444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.047444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.199903 (E_RNA) where: Base-Base interactions energy: -676.658 where: short stacking energy: -294.811 Base-Backbone interact. energy: -1.508 local terms energy: -314.034290 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -71.392 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -83.429 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -929.398354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.398354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.718906 (E_RNA) where: Base-Base interactions energy: -618.239 where: short stacking energy: -257.894 Base-Backbone interact. energy: -1.202 local terms energy: -316.277598 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -86.676 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -876.751745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.751745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.927783 (E_RNA) where: Base-Base interactions energy: -613.833 where: short stacking energy: -241.096 Base-Backbone interact. energy: 0.731 local terms energy: -265.825446 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1295.537433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.537433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.684592 (E_RNA) where: Base-Base interactions energy: -892.384 where: short stacking energy: -388.631 Base-Backbone interact. energy: -0.256 local terms energy: -413.044635 where: bonds (distance) C4'-P energy: -74.042 bonds (distance) P-C4' energy: -71.143 flat angles C4'-P-C4' energy: -88.780 flat angles P-C4'-P energy: -61.745 tors. eta vs tors. theta energy: -117.335 Dist. restrs. and SS energy: 10.147 (S_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: 268 Temperature: 0.950000 Total energy: -1252.302885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.302885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.153901 (E_RNA) where: Base-Base interactions energy: -865.843 where: short stacking energy: -386.800 Base-Backbone interact. energy: -1.195 local terms energy: -389.115718 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -80.371 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -113.294 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1175.634107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.634107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.524358 (E_RNA) where: Base-Base interactions energy: -820.417 where: short stacking energy: -345.464 Base-Backbone interact. energy: -0.493 local terms energy: -358.614812 where: bonds (distance) C4'-P energy: -66.180 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -78.921 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -111.897 Dist. restrs. and SS energy: 3.890 (S_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: 268 Temperature: 1.050000 Total energy: -1176.090356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.090356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.728790 (E_RNA) where: Base-Base interactions energy: -811.670 where: short stacking energy: -338.310 Base-Backbone interact. energy: -1.838 local terms energy: -368.220268 where: bonds (distance) C4'-P energy: -70.399 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -72.552 flat angles P-C4'-P energy: -54.897 tors. eta vs tors. theta energy: -102.556 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1121.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.966493 (E_RNA) where: Base-Base interactions energy: -750.331 where: short stacking energy: -333.473 Base-Backbone interact. energy: 0.220 local terms energy: -376.854811 where: bonds (distance) C4'-P energy: -74.454 bonds (distance) P-C4' energy: -64.013 flat angles C4'-P-C4' energy: -81.137 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -105.274 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1081.000735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.000735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.185518 (E_RNA) where: Base-Base interactions energy: -759.103 where: short stacking energy: -306.549 Base-Backbone interact. energy: -0.369 local terms energy: -325.713896 where: bonds (distance) C4'-P energy: -69.695 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -68.835 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -94.801 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1069.547799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.547799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.035286 (E_RNA) where: Base-Base interactions energy: -722.584 where: short stacking energy: -316.694 Base-Backbone interact. energy: -0.642 local terms energy: -350.809286 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -80.571 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -90.980 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1017.348538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.348538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.279947 (E_RNA) where: Base-Base interactions energy: -688.272 where: short stacking energy: -287.302 Base-Backbone interact. energy: -1.041 local terms energy: -333.967197 where: bonds (distance) C4'-P energy: -70.206 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -75.214 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -85.251 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -918.404708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.404708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.155570 (E_RNA) where: Base-Base interactions energy: -632.420 where: short stacking energy: -266.342 Base-Backbone interact. energy: 5.414 local terms energy: -300.149892 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -907.804984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.804984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.413350 (E_RNA) where: Base-Base interactions energy: -609.330 where: short stacking energy: -245.508 Base-Backbone interact. energy: -0.557 local terms energy: -299.526384 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1320.744461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.744461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.955621 (E_RNA) where: Base-Base interactions energy: -909.637 where: short stacking energy: -383.989 Base-Backbone interact. energy: -1.131 local terms energy: -421.187280 where: bonds (distance) C4'-P energy: -73.562 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -90.964 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -120.081 Dist. restrs. and SS energy: 11.211 (S_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: 269 Temperature: 0.950000 Total energy: -1247.404739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.404739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.855586 (E_RNA) where: Base-Base interactions energy: -835.571 where: short stacking energy: -390.373 Base-Backbone interact. energy: 0.750 local terms energy: -416.035240 where: bonds (distance) C4'-P energy: -71.030 bonds (distance) P-C4' energy: -80.403 flat angles C4'-P-C4' energy: -86.261 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -124.908 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1231.990038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.990038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.524364 (E_RNA) where: Base-Base interactions energy: -827.229 where: short stacking energy: -381.600 Base-Backbone interact. energy: -0.108 local terms energy: -410.187609 where: bonds (distance) C4'-P energy: -77.565 bonds (distance) P-C4' energy: -77.438 flat angles C4'-P-C4' energy: -83.341 flat angles P-C4'-P energy: -60.531 tors. eta vs tors. theta energy: -111.312 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1171.830622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.830622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.984804 (E_RNA) where: Base-Base interactions energy: -785.245 where: short stacking energy: -363.703 Base-Backbone interact. energy: -0.610 local terms energy: -390.129678 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -113.597 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1145.290823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.290823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.576681 (E_RNA) where: Base-Base interactions energy: -770.451 where: short stacking energy: -342.831 Base-Backbone interact. energy: -1.904 local terms energy: -377.221668 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -52.913 tors. eta vs tors. theta energy: -106.960 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1121.097909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.097909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.016625 (E_RNA) where: Base-Base interactions energy: -763.101 where: short stacking energy: -317.741 Base-Backbone interact. energy: 0.440 local terms energy: -363.355611 where: bonds (distance) C4'-P energy: -73.353 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -76.316 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -104.011 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1059.426019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.426019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.305226 (E_RNA) where: Base-Base interactions energy: -713.297 where: short stacking energy: -301.333 Base-Backbone interact. energy: -0.412 local terms energy: -348.596280 where: bonds (distance) C4'-P energy: -74.328 bonds (distance) P-C4' energy: -67.489 flat angles C4'-P-C4' energy: -75.236 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -89.647 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -993.237795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.237795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.616661 (E_RNA) where: Base-Base interactions energy: -681.460 where: short stacking energy: -284.538 Base-Backbone interact. energy: -0.782 local terms energy: -316.374626 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: 5.379 (S_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: 269 Temperature: 1.300000 Total energy: -913.026697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.026697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.762348 (E_RNA) where: Base-Base interactions energy: -602.711 where: short stacking energy: -249.391 Base-Backbone interact. energy: 0.881 local terms energy: -314.932761 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -889.461859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.461859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.522253 (E_RNA) where: Base-Base interactions energy: -614.148 where: short stacking energy: -252.365 Base-Backbone interact. energy: 3.133 local terms energy: -280.506899 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1281.261711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.261711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.911856 (E_RNA) where: Base-Base interactions energy: -881.798 where: short stacking energy: -376.282 Base-Backbone interact. energy: -0.543 local terms energy: -408.570973 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -78.211 flat angles C4'-P-C4' energy: -84.446 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -111.043 Dist. restrs. and SS energy: 9.650 (S_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: 270 Temperature: 0.950000 Total energy: -1242.969760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.079378 (E_RNA) where: Base-Base interactions energy: -847.708 where: short stacking energy: -380.580 Base-Backbone interact. energy: 0.638 local terms energy: -400.009084 where: bonds (distance) C4'-P energy: -72.925 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -86.682 flat angles P-C4'-P energy: -58.045 tors. eta vs tors. theta energy: -120.437 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1227.862617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.862617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.090159 (E_RNA) where: Base-Base interactions energy: -847.611 where: short stacking energy: -381.708 Base-Backbone interact. energy: -0.652 local terms energy: -383.826341 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -84.940 flat angles P-C4'-P energy: -55.089 tors. eta vs tors. theta energy: -119.751 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1158.634682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.634682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.992658 (E_RNA) where: Base-Base interactions energy: -792.584 where: short stacking energy: -356.301 Base-Backbone interact. energy: 1.794 local terms energy: -372.202880 where: bonds (distance) C4'-P energy: -65.955 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -75.152 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -113.018 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1135.347165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.347165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.878459 (E_RNA) where: Base-Base interactions energy: -794.587 where: short stacking energy: -323.428 Base-Backbone interact. energy: 2.310 local terms energy: -349.601658 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -75.550 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -104.944 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1088.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.839632 (E_RNA) where: Base-Base interactions energy: -741.842 where: short stacking energy: -311.957 Base-Backbone interact. energy: -2.106 local terms energy: -348.892038 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -71.204 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -104.474 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1063.292169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.292169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.343200 (E_RNA) where: Base-Base interactions energy: -714.536 where: short stacking energy: -303.470 Base-Backbone interact. energy: -0.436 local terms energy: -354.371333 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -83.255 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -963.586098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.586098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.450508 (E_RNA) where: Base-Base interactions energy: -671.422 where: short stacking energy: -277.892 Base-Backbone interact. energy: -2.106 local terms energy: -293.922672 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -913.169312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.169312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.239031 (E_RNA) where: Base-Base interactions energy: -612.086 where: short stacking energy: -264.114 Base-Backbone interact. energy: 0.215 local terms energy: -304.368102 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -84.788 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -897.777300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.777300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.193194 (E_RNA) where: Base-Base interactions energy: -623.150 where: short stacking energy: -250.499 Base-Backbone interact. energy: -0.728 local terms energy: -275.314756 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1309.295305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.295305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.103878 (E_RNA) where: Base-Base interactions energy: -903.657 where: short stacking energy: -396.402 Base-Backbone interact. energy: -1.160 local terms energy: -412.286359 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -82.546 flat angles C4'-P-C4' energy: -83.354 flat angles P-C4'-P energy: -64.961 tors. eta vs tors. theta energy: -115.111 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1253.012591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.012591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.150443 (E_RNA) where: Base-Base interactions energy: -854.726 where: short stacking energy: -390.904 Base-Backbone interact. energy: -1.806 local terms energy: -400.618379 where: bonds (distance) C4'-P energy: -70.071 bonds (distance) P-C4' energy: -71.252 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -123.541 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1224.573089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.573089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.043764 (E_RNA) where: Base-Base interactions energy: -813.802 where: short stacking energy: -376.355 Base-Backbone interact. energy: -0.185 local terms energy: -414.057278 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -75.577 flat angles C4'-P-C4' energy: -90.844 flat angles P-C4'-P energy: -57.422 tors. eta vs tors. theta energy: -118.965 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1181.176896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.176896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.035148 (E_RNA) where: Base-Base interactions energy: -815.034 where: short stacking energy: -362.646 Base-Backbone interact. energy: -0.571 local terms energy: -370.430416 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -84.569 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -107.913 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1129.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.105665 (E_RNA) where: Base-Base interactions energy: -778.176 where: short stacking energy: -343.666 Base-Backbone interact. energy: -0.852 local terms energy: -361.077520 where: bonds (distance) C4'-P energy: -71.819 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -74.399 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -104.233 Dist. restrs. and SS energy: 10.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1067.257069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.257069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.968711 (E_RNA) where: Base-Base interactions energy: -727.773 where: short stacking energy: -316.431 Base-Backbone interact. energy: -0.996 local terms energy: -343.199523 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -94.420 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1053.284693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.284693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.595429 (E_RNA) where: Base-Base interactions energy: -724.909 where: short stacking energy: -295.476 Base-Backbone interact. energy: 0.015 local terms energy: -331.701568 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -67.148 flat angles C4'-P-C4' energy: -72.617 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -85.369 Dist. restrs. and SS energy: 3.311 (S_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: 271 Temperature: 1.250000 Total energy: -981.661259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.661259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.634350 (E_RNA) where: Base-Base interactions energy: -662.214 where: short stacking energy: -277.513 Base-Backbone interact. energy: -1.638 local terms energy: -318.782589 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -84.713 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -952.477063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.477063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.260594 (E_RNA) where: Base-Base interactions energy: -648.100 where: short stacking energy: -266.321 Base-Backbone interact. energy: 0.846 local terms energy: -308.006333 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -80.023 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -863.156854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.156854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.140056 (E_RNA) where: Base-Base interactions energy: -571.784 where: short stacking energy: -231.022 Base-Backbone interact. energy: -0.599 local terms energy: -295.756563 where: bonds (distance) C4'-P energy: -60.116 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1318.417128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.417128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.324143 (E_RNA) where: Base-Base interactions energy: -918.117 where: short stacking energy: -403.996 Base-Backbone interact. energy: 0.309 local terms energy: -409.516097 where: bonds (distance) C4'-P energy: -74.850 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -69.580 tors. eta vs tors. theta energy: -111.997 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1253.616920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.616920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.642267 (E_RNA) where: Base-Base interactions energy: -851.857 where: short stacking energy: -393.349 Base-Backbone interact. energy: -2.579 local terms energy: -404.206687 where: bonds (distance) C4'-P energy: -78.708 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -84.639 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -120.262 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1234.788963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.788963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.309766 (E_RNA) where: Base-Base interactions energy: -832.510 where: short stacking energy: -377.635 Base-Backbone interact. energy: -2.399 local terms energy: -403.400236 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -78.823 flat angles C4'-P-C4' energy: -78.972 flat angles P-C4'-P energy: -57.140 tors. eta vs tors. theta energy: -122.156 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1139.287029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.287029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.141840 (E_RNA) where: Base-Base interactions energy: -760.906 where: short stacking energy: -337.816 Base-Backbone interact. energy: -0.542 local terms energy: -384.693699 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -74.714 flat angles C4'-P-C4' energy: -87.803 flat angles P-C4'-P energy: -53.982 tors. eta vs tors. theta energy: -104.319 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1145.281515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.281515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.953300 (E_RNA) where: Base-Base interactions energy: -788.428 where: short stacking energy: -337.841 Base-Backbone interact. energy: -1.370 local terms energy: -363.155218 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -70.593 flat angles C4'-P-C4' energy: -80.659 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -111.956 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1099.292815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.292815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.730885 (E_RNA) where: Base-Base interactions energy: -741.601 where: short stacking energy: -313.257 Base-Backbone interact. energy: -0.325 local terms energy: -360.804725 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -73.209 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -101.457 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1009.466867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.466867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.298207 (E_RNA) where: Base-Base interactions energy: -685.464 where: short stacking energy: -292.860 Base-Backbone interact. energy: -1.510 local terms energy: -323.324916 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1040.731818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.731818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.112423 (E_RNA) where: Base-Base interactions energy: -711.600 where: short stacking energy: -284.238 Base-Backbone interact. energy: 1.866 local terms energy: -335.378605 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -81.887 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -97.293 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -926.671481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.671481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.929892 (E_RNA) where: Base-Base interactions energy: -593.805 where: short stacking energy: -254.156 Base-Backbone interact. energy: -2.101 local terms energy: -333.023265 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -77.489 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -875.542329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.542329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.828372 (E_RNA) where: Base-Base interactions energy: -606.213 where: short stacking energy: -277.269 Base-Backbone interact. energy: 1.009 local terms energy: -286.624164 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: 16.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1322.072494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.120989 (E_RNA) where: Base-Base interactions energy: -914.592 where: short stacking energy: -387.560 Base-Backbone interact. energy: -2.131 local terms energy: -414.397122 where: bonds (distance) C4'-P energy: -77.279 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -61.815 tors. eta vs tors. theta energy: -114.859 Dist. restrs. and SS energy: 9.048 (S_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: 273 Temperature: 0.950000 Total energy: -1244.986494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.986494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.226470 (E_RNA) where: Base-Base interactions energy: -857.236 where: short stacking energy: -377.250 Base-Backbone interact. energy: -1.943 local terms energy: -390.047235 where: bonds (distance) C4'-P energy: -69.454 bonds (distance) P-C4' energy: -75.249 flat angles C4'-P-C4' energy: -74.793 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -111.202 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1255.747972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.747972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.002509 (E_RNA) where: Base-Base interactions energy: -850.007 where: short stacking energy: -386.131 Base-Backbone interact. energy: -1.016 local terms energy: -407.979982 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -79.759 flat angles C4'-P-C4' energy: -77.799 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -122.186 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1155.774253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.774253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.059576 (E_RNA) where: Base-Base interactions energy: -794.700 where: short stacking energy: -349.255 Base-Backbone interact. energy: 0.399 local terms energy: -365.758068 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -75.342 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -107.772 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1136.718992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.718992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.177129 (E_RNA) where: Base-Base interactions energy: -783.782 where: short stacking energy: -342.993 Base-Backbone interact. energy: -0.470 local terms energy: -359.925604 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -72.279 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -105.573 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1044.402896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.402896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.824221 (E_RNA) where: Base-Base interactions energy: -693.690 where: short stacking energy: -310.433 Base-Backbone interact. energy: -0.638 local terms energy: -353.495951 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -82.243 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -97.279 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1077.120735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.120735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.224710 (E_RNA) where: Base-Base interactions energy: -724.923 where: short stacking energy: -315.550 Base-Backbone interact. energy: -0.920 local terms energy: -355.381135 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -77.872 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -104.076 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1030.392382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.392382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.427217 (E_RNA) where: Base-Base interactions energy: -695.389 where: short stacking energy: -292.920 Base-Backbone interact. energy: -0.680 local terms energy: -338.357599 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -75.341 flat angles C4'-P-C4' energy: -73.664 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -92.722 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -929.081246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.081246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.975841 (E_RNA) where: Base-Base interactions energy: -624.341 where: short stacking energy: -262.443 Base-Backbone interact. energy: 1.465 local terms energy: -308.099382 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -83.916 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -856.175870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.175870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.085517 (E_RNA) where: Base-Base interactions energy: -575.227 where: short stacking energy: -223.458 Base-Backbone interact. energy: -1.897 local terms energy: -287.960862 where: bonds (distance) C4'-P energy: -62.065 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1324.790937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.093301 (E_RNA) where: Base-Base interactions energy: -912.359 where: short stacking energy: -386.701 Base-Backbone interact. energy: 0.582 local terms energy: -423.316048 where: bonds (distance) C4'-P energy: -80.606 bonds (distance) P-C4' energy: -73.745 flat angles C4'-P-C4' energy: -92.892 flat angles P-C4'-P energy: -57.401 tors. eta vs tors. theta energy: -118.672 Dist. restrs. and SS energy: 10.302 (S_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: 274 Temperature: 0.950000 Total energy: -1261.935229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.935229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.393346 (E_RNA) where: Base-Base interactions energy: -847.296 where: short stacking energy: -381.866 Base-Backbone interact. energy: -1.731 local terms energy: -416.365875 where: bonds (distance) C4'-P energy: -83.433 bonds (distance) P-C4' energy: -82.482 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -53.568 tors. eta vs tors. theta energy: -117.857 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1205.290164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.290164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.123276 (E_RNA) where: Base-Base interactions energy: -810.116 where: short stacking energy: -364.237 Base-Backbone interact. energy: 2.271 local terms energy: -404.277846 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -80.512 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -65.113 tors. eta vs tors. theta energy: -115.921 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1178.625305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.625305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.760604 (E_RNA) where: Base-Base interactions energy: -813.839 where: short stacking energy: -358.120 Base-Backbone interact. energy: -0.980 local terms energy: -367.941761 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -83.001 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1141.187031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.187031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.208835 (E_RNA) where: Base-Base interactions energy: -798.058 where: short stacking energy: -337.457 Base-Backbone interact. energy: -0.483 local terms energy: -354.667697 where: bonds (distance) C4'-P energy: -65.224 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -71.916 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -109.280 Dist. restrs. and SS energy: 12.022 (S_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: 274 Temperature: 1.150000 Total energy: -1034.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.920522 (E_RNA) where: Base-Base interactions energy: -698.257 where: short stacking energy: -299.193 Base-Backbone interact. energy: 0.100 local terms energy: -337.763894 where: bonds (distance) C4'-P energy: -71.209 bonds (distance) P-C4' energy: -66.969 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -78.881 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1090.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.047434 (E_RNA) where: Base-Base interactions energy: -757.092 where: short stacking energy: -335.998 Base-Backbone interact. energy: -0.282 local terms energy: -335.673579 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -101.394 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1056.133105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.133105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.901985 (E_RNA) where: Base-Base interactions energy: -702.050 where: short stacking energy: -308.307 Base-Backbone interact. energy: -0.285 local terms energy: -358.566730 where: bonds (distance) C4'-P energy: -65.405 bonds (distance) P-C4' energy: -79.359 flat angles C4'-P-C4' energy: -68.116 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -95.714 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -935.735393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.735393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.351153 (E_RNA) where: Base-Base interactions energy: -626.735 where: short stacking energy: -269.760 Base-Backbone interact. energy: -1.962 local terms energy: -309.654222 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -863.419106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.419106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.955529 (E_RNA) where: Base-Base interactions energy: -589.828 where: short stacking energy: -243.838 Base-Backbone interact. energy: -0.629 local terms energy: -275.498056 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1312.926656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.926656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.667331 (E_RNA) where: Base-Base interactions energy: -923.108 where: short stacking energy: -401.248 Base-Backbone interact. energy: -0.645 local terms energy: -397.914363 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -76.163 flat angles C4'-P-C4' energy: -93.887 flat angles P-C4'-P energy: -52.421 tors. eta vs tors. theta energy: -115.045 Dist. restrs. and SS energy: 8.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1264.665820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.665820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.056243 (E_RNA) where: Base-Base interactions energy: -868.523 where: short stacking energy: -388.475 Base-Backbone interact. energy: -1.039 local terms energy: -399.494597 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -77.061 flat angles C4'-P-C4' energy: -81.383 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -114.417 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1226.915094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.915094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.111987 (E_RNA) where: Base-Base interactions energy: -845.649 where: short stacking energy: -375.572 Base-Backbone interact. energy: -1.802 local terms energy: -386.660285 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -85.253 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -118.427 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1168.081460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.081460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.784426 (E_RNA) where: Base-Base interactions energy: -805.788 where: short stacking energy: -353.923 Base-Backbone interact. energy: -0.296 local terms energy: -374.700743 where: bonds (distance) C4'-P energy: -63.273 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -85.356 flat angles P-C4'-P energy: -57.282 tors. eta vs tors. theta energy: -105.843 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1136.466944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.466944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.855344 (E_RNA) where: Base-Base interactions energy: -761.420 where: short stacking energy: -328.300 Base-Backbone interact. energy: 0.719 local terms energy: -379.154420 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -71.975 flat angles C4'-P-C4' energy: -80.179 flat angles P-C4'-P energy: -50.965 tors. eta vs tors. theta energy: -101.086 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1112.270248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.270248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.977481 (E_RNA) where: Base-Base interactions energy: -763.498 where: short stacking energy: -341.307 Base-Backbone interact. energy: -0.456 local terms energy: -352.024056 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -105.800 Dist. restrs. and SS energy: 3.707 (S_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: 275 Temperature: 1.200000 Total energy: -1027.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.705551 (E_RNA) where: Base-Base interactions energy: -702.775 where: short stacking energy: -297.889 Base-Backbone interact. energy: -1.108 local terms energy: -324.823045 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -85.965 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1034.986860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.986860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.228069 (E_RNA) where: Base-Base interactions energy: -704.821 where: short stacking energy: -307.407 Base-Backbone interact. energy: -0.015 local terms energy: -334.391714 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -83.325 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -932.406580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.406580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.494739 (E_RNA) where: Base-Base interactions energy: -647.414 where: short stacking energy: -279.750 Base-Backbone interact. energy: -1.019 local terms energy: -288.062030 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -65.913 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -883.483095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.483095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.692355 (E_RNA) where: Base-Base interactions energy: -605.671 where: short stacking energy: -250.168 Base-Backbone interact. energy: 0.266 local terms energy: -282.287422 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1321.215440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.215440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.134538 (E_RNA) where: Base-Base interactions energy: -915.310 where: short stacking energy: -386.249 Base-Backbone interact. energy: -1.148 local terms energy: -413.676322 where: bonds (distance) C4'-P energy: -74.408 bonds (distance) P-C4' energy: -74.789 flat angles C4'-P-C4' energy: -85.576 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -118.705 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1273.243803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.243803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.925249 (E_RNA) where: Base-Base interactions energy: -868.905 where: short stacking energy: -386.764 Base-Backbone interact. energy: -2.251 local terms energy: -405.770151 where: bonds (distance) C4'-P energy: -75.671 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -86.259 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -120.990 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1219.980379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.980379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.139058 (E_RNA) where: Base-Base interactions energy: -830.032 where: short stacking energy: -382.318 Base-Backbone interact. energy: -0.687 local terms energy: -399.419767 where: bonds (distance) C4'-P energy: -76.275 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -55.455 tors. eta vs tors. theta energy: -122.739 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1148.865021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.865021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.949337 (E_RNA) where: Base-Base interactions energy: -769.756 where: short stacking energy: -329.616 Base-Backbone interact. energy: -1.111 local terms energy: -384.081778 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -77.384 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -58.385 tors. eta vs tors. theta energy: -101.955 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1145.142455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.142455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.512923 (E_RNA) where: Base-Base interactions energy: -775.750 where: short stacking energy: -345.677 Base-Backbone interact. energy: -1.225 local terms energy: -371.537431 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -74.185 flat angles C4'-P-C4' energy: -77.166 flat angles P-C4'-P energy: -53.506 tors. eta vs tors. theta energy: -110.009 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1088.798847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.798847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.556254 (E_RNA) where: Base-Base interactions energy: -760.229 where: short stacking energy: -310.633 Base-Backbone interact. energy: 1.451 local terms energy: -335.778600 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -70.288 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: 5.757 (S_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: 276 Temperature: 1.200000 Total energy: -1014.295772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.295772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.199916 (E_RNA) where: Base-Base interactions energy: -711.009 where: short stacking energy: -315.135 Base-Backbone interact. energy: -1.121 local terms energy: -306.069970 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1026.350821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.350821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.712140 (E_RNA) where: Base-Base interactions energy: -695.710 where: short stacking energy: -300.591 Base-Backbone interact. energy: -0.062 local terms energy: -333.940017 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -66.189 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -928.148433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.148433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.302255 (E_RNA) where: Base-Base interactions energy: -635.655 where: short stacking energy: -264.607 Base-Backbone interact. energy: -0.882 local terms energy: -293.765488 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -843.356320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.356320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.373288 (E_RNA) where: Base-Base interactions energy: -562.847 where: short stacking energy: -222.021 Base-Backbone interact. energy: 1.895 local terms energy: -292.421196 where: bonds (distance) C4'-P energy: -69.363 bonds (distance) P-C4' energy: -68.081 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1306.412313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.412313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.150045 (E_RNA) where: Base-Base interactions energy: -903.406 where: short stacking energy: -399.692 Base-Backbone interact. energy: 0.010 local terms energy: -418.753493 where: bonds (distance) C4'-P energy: -75.316 bonds (distance) P-C4' energy: -74.179 flat angles C4'-P-C4' energy: -83.663 flat angles P-C4'-P energy: -68.222 tors. eta vs tors. theta energy: -117.374 Dist. restrs. and SS energy: 15.738 (S_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: 277 Temperature: 0.950000 Total energy: -1256.800871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.800871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.758303 (E_RNA) where: Base-Base interactions energy: -843.636 where: short stacking energy: -375.452 Base-Backbone interact. energy: 0.975 local terms energy: -418.096725 where: bonds (distance) C4'-P energy: -69.793 bonds (distance) P-C4' energy: -77.369 flat angles C4'-P-C4' energy: -89.898 flat angles P-C4'-P energy: -63.983 tors. eta vs tors. theta energy: -117.054 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1235.732449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.732449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.656781 (E_RNA) where: Base-Base interactions energy: -851.664 where: short stacking energy: -385.130 Base-Backbone interact. energy: -0.765 local terms energy: -393.227870 where: bonds (distance) C4'-P energy: -71.644 bonds (distance) P-C4' energy: -74.463 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -51.047 tors. eta vs tors. theta energy: -123.614 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1163.943586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.943586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.945326 (E_RNA) where: Base-Base interactions energy: -781.950 where: short stacking energy: -349.277 Base-Backbone interact. energy: 0.144 local terms energy: -387.139252 where: bonds (distance) C4'-P energy: -70.052 bonds (distance) P-C4' energy: -82.490 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -109.035 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1138.321179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.321179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.754510 (E_RNA) where: Base-Base interactions energy: -780.910 where: short stacking energy: -342.584 Base-Backbone interact. energy: 1.604 local terms energy: -366.448426 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -79.192 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -111.593 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1079.001134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.001134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.615894 (E_RNA) where: Base-Base interactions energy: -717.675 where: short stacking energy: -299.015 Base-Backbone interact. energy: -1.469 local terms energy: -364.472469 where: bonds (distance) C4'-P energy: -65.980 bonds (distance) P-C4' energy: -76.179 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -89.522 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1041.889283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.889283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.508554 (E_RNA) where: Base-Base interactions energy: -706.705 where: short stacking energy: -303.766 Base-Backbone interact. energy: -0.333 local terms energy: -338.470161 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -73.941 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -88.811 Dist. restrs. and SS energy: 3.619 (S_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: 277 Temperature: 1.250000 Total energy: -1056.656875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.656875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.404601 (E_RNA) where: Base-Base interactions energy: -699.738 where: short stacking energy: -315.786 Base-Backbone interact. energy: 2.796 local terms energy: -366.463294 where: bonds (distance) C4'-P energy: -70.570 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -74.606 flat angles P-C4'-P energy: -58.454 tors. eta vs tors. theta energy: -95.887 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -926.951085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.951085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.126809 (E_RNA) where: Base-Base interactions energy: -632.681 where: short stacking energy: -267.820 Base-Backbone interact. energy: 0.449 local terms energy: -298.895530 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -888.046922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.046922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.472239 (E_RNA) where: Base-Base interactions energy: -625.259 where: short stacking energy: -263.450 Base-Backbone interact. energy: 1.712 local terms energy: -270.925378 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1322.603645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.603645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.520913 (E_RNA) where: Base-Base interactions energy: -915.974 where: short stacking energy: -391.559 Base-Backbone interact. energy: -1.234 local terms energy: -415.312768 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -93.369 flat angles P-C4'-P energy: -61.857 tors. eta vs tors. theta energy: -117.997 Dist. restrs. and SS energy: 9.917 (S_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: 278 Temperature: 0.950000 Total energy: -1264.408470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.408470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.849721 (E_RNA) where: Base-Base interactions energy: -864.733 where: short stacking energy: -384.788 Base-Backbone interact. energy: 1.677 local terms energy: -404.793689 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -78.498 flat angles C4'-P-C4' energy: -84.107 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -116.490 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1210.284578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.284578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.066708 (E_RNA) where: Base-Base interactions energy: -822.577 where: short stacking energy: -355.678 Base-Backbone interact. energy: 1.161 local terms energy: -396.650229 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -71.389 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -58.498 tors. eta vs tors. theta energy: -117.862 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1170.403001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.403001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.638482 (E_RNA) where: Base-Base interactions energy: -795.570 where: short stacking energy: -356.148 Base-Backbone interact. energy: -0.812 local terms energy: -378.256629 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -62.373 flat angles C4'-P-C4' energy: -82.765 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -106.905 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1129.446328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.446328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.781958 (E_RNA) where: Base-Base interactions energy: -774.696 where: short stacking energy: -354.216 Base-Backbone interact. energy: 0.800 local terms energy: -362.886834 where: bonds (distance) C4'-P energy: -68.156 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -104.294 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1064.135721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.135721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.718910 (E_RNA) where: Base-Base interactions energy: -713.315 where: short stacking energy: -293.465 Base-Backbone interact. energy: -0.117 local terms energy: -352.286930 where: bonds (distance) C4'-P energy: -72.571 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -65.843 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -96.363 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1076.557177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.557177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.813669 (E_RNA) where: Base-Base interactions energy: -746.685 where: short stacking energy: -318.194 Base-Backbone interact. energy: -0.100 local terms energy: -335.028043 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -95.690 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -980.959767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.959767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.733350 (E_RNA) where: Base-Base interactions energy: -673.466 where: short stacking energy: -263.808 Base-Backbone interact. energy: -0.583 local terms energy: -307.684691 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -79.565 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -942.704775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.704775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.860087 (E_RNA) where: Base-Base interactions energy: -644.771 where: short stacking energy: -265.017 Base-Backbone interact. energy: 0.873 local terms energy: -303.962274 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -64.587 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -884.407243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.407243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.589055 (E_RNA) where: Base-Base interactions energy: -607.946 where: short stacking energy: -245.141 Base-Backbone interact. energy: -0.822 local terms energy: -280.821204 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1311.823322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.823322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.178189 (E_RNA) where: Base-Base interactions energy: -919.314 where: short stacking energy: -393.208 Base-Backbone interact. energy: -1.922 local terms energy: -399.942623 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -81.848 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -59.515 tors. eta vs tors. theta energy: -115.419 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1274.244996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.244996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.222259 (E_RNA) where: Base-Base interactions energy: -870.308 where: short stacking energy: -389.105 Base-Backbone interact. energy: -0.756 local terms energy: -407.158338 where: bonds (distance) C4'-P energy: -67.658 bonds (distance) P-C4' energy: -77.486 flat angles C4'-P-C4' energy: -82.696 flat angles P-C4'-P energy: -58.267 tors. eta vs tors. theta energy: -121.051 Dist. restrs. and SS energy: 3.977 (S_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: 279 Temperature: 1.000000 Total energy: -1209.491006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.491006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.611031 (E_RNA) where: Base-Base interactions energy: -833.832 where: short stacking energy: -372.325 Base-Backbone interact. energy: -0.849 local terms energy: -384.930140 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -74.232 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -54.658 tors. eta vs tors. theta energy: -109.720 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1199.919341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.919341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.305267 (E_RNA) where: Base-Base interactions energy: -803.178 where: short stacking energy: -363.737 Base-Backbone interact. energy: -1.528 local terms energy: -398.599654 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -75.887 flat angles C4'-P-C4' energy: -88.358 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -114.487 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1128.013275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.013275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.870349 (E_RNA) where: Base-Base interactions energy: -750.350 where: short stacking energy: -334.824 Base-Backbone interact. energy: -0.557 local terms energy: -386.963283 where: bonds (distance) C4'-P energy: -72.872 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -56.530 tors. eta vs tors. theta energy: -107.735 Dist. restrs. and SS energy: 9.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1071.632174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.632174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.685650 (E_RNA) where: Base-Base interactions energy: -723.651 where: short stacking energy: -307.628 Base-Backbone interact. energy: -0.164 local terms energy: -357.870529 where: bonds (distance) C4'-P energy: -64.850 bonds (distance) P-C4' energy: -78.462 flat angles C4'-P-C4' energy: -76.632 flat angles P-C4'-P energy: -50.562 tors. eta vs tors. theta energy: -87.364 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1058.392075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.392075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.761886 (E_RNA) where: Base-Base interactions energy: -712.792 where: short stacking energy: -303.653 Base-Backbone interact. energy: 0.695 local terms energy: -348.665462 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -96.168 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1001.301944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.301944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.320105 (E_RNA) where: Base-Base interactions energy: -680.812 where: short stacking energy: -290.675 Base-Backbone interact. energy: -1.407 local terms energy: -325.100310 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -77.813 flat angles P-C4'-P energy: -54.203 tors. eta vs tors. theta energy: -84.352 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -958.442808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.442808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.016741 (E_RNA) where: Base-Base interactions energy: -646.687 where: short stacking energy: -288.511 Base-Backbone interact. energy: 1.673 local terms energy: -317.002853 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -85.565 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -909.901597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.901597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.985909 (E_RNA) where: Base-Base interactions energy: -617.674 where: short stacking energy: -268.322 Base-Backbone interact. energy: 3.031 local terms energy: -298.342629 where: bonds (distance) C4'-P energy: -73.553 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -68.653 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1279.609374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.609374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.507944 (E_RNA) where: Base-Base interactions energy: -866.370 where: short stacking energy: -379.774 Base-Backbone interact. energy: -1.844 local terms energy: -415.293088 where: bonds (distance) C4'-P energy: -83.223 bonds (distance) P-C4' energy: -77.192 flat angles C4'-P-C4' energy: -79.815 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -115.334 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1304.927540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.927540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.406074 (E_RNA) where: Base-Base interactions energy: -891.284 where: short stacking energy: -395.018 Base-Backbone interact. energy: -0.816 local terms energy: -422.305603 where: bonds (distance) C4'-P energy: -79.649 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -88.589 flat angles P-C4'-P energy: -62.820 tors. eta vs tors. theta energy: -117.506 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1205.788759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.788759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.320742 (E_RNA) where: Base-Base interactions energy: -804.896 where: short stacking energy: -378.845 Base-Backbone interact. energy: 1.766 local terms energy: -406.190484 where: bonds (distance) C4'-P energy: -76.031 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -117.668 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1158.321888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.321888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.188489 (E_RNA) where: Base-Base interactions energy: -822.038 where: short stacking energy: -349.494 Base-Backbone interact. energy: -1.284 local terms energy: -342.866408 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -104.250 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1116.484505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.484505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.289961 (E_RNA) where: Base-Base interactions energy: -763.668 where: short stacking energy: -315.258 Base-Backbone interact. energy: -0.966 local terms energy: -357.656069 where: bonds (distance) C4'-P energy: -68.393 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -73.806 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -102.656 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1092.465048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.465048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.769001 (E_RNA) where: Base-Base interactions energy: -746.514 where: short stacking energy: -307.938 Base-Backbone interact. energy: 0.928 local terms energy: -352.182391 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -66.185 flat angles C4'-P-C4' energy: -72.464 flat angles P-C4'-P energy: -54.459 tors. eta vs tors. theta energy: -98.412 Dist. restrs. and SS energy: 5.304 (S_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: 280 Temperature: 1.200000 Total energy: -1040.342949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.342949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.087155 (E_RNA) where: Base-Base interactions energy: -721.399 where: short stacking energy: -304.435 Base-Backbone interact. energy: 0.104 local terms energy: -322.792907 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -89.772 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -978.143720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.143720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.482121 (E_RNA) where: Base-Base interactions energy: -641.005 where: short stacking energy: -272.153 Base-Backbone interact. energy: -0.233 local terms energy: -343.243750 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -67.141 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -80.815 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -942.355731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.355731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.729225 (E_RNA) where: Base-Base interactions energy: -620.187 where: short stacking energy: -271.122 Base-Backbone interact. energy: 3.531 local terms energy: -328.072595 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -65.138 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -907.108875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.108875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.434211 (E_RNA) where: Base-Base interactions energy: -614.389 where: short stacking energy: -255.151 Base-Backbone interact. energy: -0.770 local terms energy: -293.274786 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1294.739903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.739903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.669986 (E_RNA) where: Base-Base interactions energy: -888.314 where: short stacking energy: -395.825 Base-Backbone interact. energy: -0.809 local terms energy: -409.547515 where: bonds (distance) C4'-P energy: -73.126 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -83.953 flat angles P-C4'-P energy: -64.748 tors. eta vs tors. theta energy: -122.229 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1290.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.426860 (E_RNA) where: Base-Base interactions energy: -885.873 where: short stacking energy: -395.570 Base-Backbone interact. energy: 2.994 local terms energy: -415.547559 where: bonds (distance) C4'-P energy: -72.932 bonds (distance) P-C4' energy: -71.404 flat angles C4'-P-C4' energy: -87.714 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -118.555 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1187.251262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.251262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.970614 (E_RNA) where: Base-Base interactions energy: -806.042 where: short stacking energy: -379.643 Base-Backbone interact. energy: -1.599 local terms energy: -384.329855 where: bonds (distance) C4'-P energy: -72.241 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -86.429 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -111.393 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1131.071817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.071817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.930661 (E_RNA) where: Base-Base interactions energy: -766.210 where: short stacking energy: -340.386 Base-Backbone interact. energy: 1.366 local terms energy: -376.087208 where: bonds (distance) C4'-P energy: -73.113 bonds (distance) P-C4' energy: -85.708 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -101.400 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1119.411646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.411646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.753026 (E_RNA) where: Base-Base interactions energy: -754.852 where: short stacking energy: -313.670 Base-Backbone interact. energy: 2.936 local terms energy: -374.837327 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -84.243 flat angles P-C4'-P energy: -59.539 tors. eta vs tors. theta energy: -103.190 Dist. restrs. and SS energy: 7.341 (S_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: 281 Temperature: 1.150000 Total energy: -1139.064687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.064687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.836599 (E_RNA) where: Base-Base interactions energy: -792.759 where: short stacking energy: -344.843 Base-Backbone interact. energy: 4.844 local terms energy: -359.921471 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -69.248 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -106.574 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1055.591803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.591803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.179606 (E_RNA) where: Base-Base interactions energy: -715.399 where: short stacking energy: -315.440 Base-Backbone interact. energy: -0.806 local terms energy: -342.974770 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -73.439 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -95.002 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -986.300170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.300170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.585644 (E_RNA) where: Base-Base interactions energy: -651.912 where: short stacking energy: -275.834 Base-Backbone interact. energy: -1.018 local terms energy: -335.656216 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -70.573 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -81.497 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -900.293461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.293461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.677962 (E_RNA) where: Base-Base interactions energy: -599.919 where: short stacking energy: -249.634 Base-Backbone interact. energy: -2.595 local terms energy: -306.164757 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 8.385 (S_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: 281 Temperature: 1.350000 Total energy: -923.068506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.068506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.183565 (E_RNA) where: Base-Base interactions energy: -615.238 where: short stacking energy: -236.483 Base-Backbone interact. energy: -1.874 local terms energy: -308.070949 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1317.977382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.977382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.814498 (E_RNA) where: Base-Base interactions energy: -907.455 where: short stacking energy: -395.897 Base-Backbone interact. energy: -0.870 local terms energy: -414.489974 where: bonds (distance) C4'-P energy: -82.057 bonds (distance) P-C4' energy: -73.552 flat angles C4'-P-C4' energy: -82.026 flat angles P-C4'-P energy: -57.622 tors. eta vs tors. theta energy: -119.233 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1269.887725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.887725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.676036 (E_RNA) where: Base-Base interactions energy: -869.067 where: short stacking energy: -394.655 Base-Backbone interact. energy: -1.569 local terms energy: -405.039851 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -79.682 flat angles C4'-P-C4' energy: -83.455 flat angles P-C4'-P energy: -66.730 tors. eta vs tors. theta energy: -117.135 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1145.732162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.732162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.131654 (E_RNA) where: Base-Base interactions energy: -776.461 where: short stacking energy: -329.297 Base-Backbone interact. energy: -1.617 local terms energy: -371.054247 where: bonds (distance) C4'-P energy: -79.412 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -96.690 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1155.064862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.064862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.248922 (E_RNA) where: Base-Base interactions energy: -777.220 where: short stacking energy: -341.699 Base-Backbone interact. energy: 0.421 local terms energy: -383.449244 where: bonds (distance) C4'-P energy: -64.330 bonds (distance) P-C4' energy: -77.554 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -110.352 Dist. restrs. and SS energy: 5.184 (S_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: 282 Temperature: 1.100000 Total energy: -1138.687634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.687634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.529777 (E_RNA) where: Base-Base interactions energy: -769.025 where: short stacking energy: -332.973 Base-Backbone interact. energy: -0.818 local terms energy: -375.687214 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -63.201 flat angles C4'-P-C4' energy: -79.856 flat angles P-C4'-P energy: -59.815 tors. eta vs tors. theta energy: -103.719 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1068.632559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.632559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.745304 (E_RNA) where: Base-Base interactions energy: -737.974 where: short stacking energy: -310.418 Base-Backbone interact. energy: -1.567 local terms energy: -340.204262 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: 11.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1017.526430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.526430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.045599 (E_RNA) where: Base-Base interactions energy: -671.147 where: short stacking energy: -297.629 Base-Backbone interact. energy: -1.596 local terms energy: -346.302699 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -77.550 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -53.388 tors. eta vs tors. theta energy: -84.845 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1001.578375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.578375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.010431 (E_RNA) where: Base-Base interactions energy: -685.182 where: short stacking energy: -291.435 Base-Backbone interact. energy: -0.559 local terms energy: -321.269421 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -77.547 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -88.222 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -898.687473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.687473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.257135 (E_RNA) where: Base-Base interactions energy: -607.794 where: short stacking energy: -259.179 Base-Backbone interact. energy: 4.810 local terms energy: -304.273872 where: bonds (distance) C4'-P energy: -68.735 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -888.008808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.008808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.362174 (E_RNA) where: Base-Base interactions energy: -611.029 where: short stacking energy: -259.448 Base-Backbone interact. energy: 3.213 local terms energy: -286.546233 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -70.005 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1312.647678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.647678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.972045 (E_RNA) where: Base-Base interactions energy: -907.228 where: short stacking energy: -400.134 Base-Backbone interact. energy: -0.259 local terms energy: -410.485602 where: bonds (distance) C4'-P energy: -71.629 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -92.220 flat angles P-C4'-P energy: -61.165 tors. eta vs tors. theta energy: -121.705 Dist. restrs. and SS energy: 5.324 (S_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: 283 Temperature: 0.950000 Total energy: -1264.311364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.311364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.243188 (E_RNA) where: Base-Base interactions energy: -849.909 where: short stacking energy: -389.243 Base-Backbone interact. energy: -0.208 local terms energy: -418.125816 where: bonds (distance) C4'-P energy: -72.052 bonds (distance) P-C4' energy: -84.857 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -121.134 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1178.923634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.923634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.091904 (E_RNA) where: Base-Base interactions energy: -819.367 where: short stacking energy: -358.369 Base-Backbone interact. energy: -1.524 local terms energy: -361.200567 where: bonds (distance) C4'-P energy: -66.299 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -77.888 flat angles P-C4'-P energy: -52.096 tors. eta vs tors. theta energy: -101.904 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1167.473757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.473757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.153892 (E_RNA) where: Base-Base interactions energy: -798.246 where: short stacking energy: -358.968 Base-Backbone interact. energy: -1.352 local terms energy: -370.555935 where: bonds (distance) C4'-P energy: -66.306 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -54.793 tors. eta vs tors. theta energy: -111.691 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1138.270877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.270877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.110467 (E_RNA) where: Base-Base interactions energy: -784.344 where: short stacking energy: -328.323 Base-Backbone interact. energy: -0.460 local terms energy: -363.306676 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -51.808 tors. eta vs tors. theta energy: -112.216 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1062.755862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.755862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.210965 (E_RNA) where: Base-Base interactions energy: -748.277 where: short stacking energy: -333.284 Base-Backbone interact. energy: -1.220 local terms energy: -321.713660 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -94.760 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -971.260568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.260568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.934943 (E_RNA) where: Base-Base interactions energy: -660.260 where: short stacking energy: -291.599 Base-Backbone interact. energy: -2.202 local terms energy: -310.473444 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -74.024 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -956.704019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.704019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.358056 (E_RNA) where: Base-Base interactions energy: -645.278 where: short stacking energy: -277.899 Base-Backbone interact. energy: -1.137 local terms energy: -311.943192 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -78.670 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -971.416346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.416346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.383458 (E_RNA) where: Base-Base interactions energy: -648.380 where: short stacking energy: -260.256 Base-Backbone interact. energy: -0.362 local terms energy: -327.641330 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -886.673568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.673568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.258616 (E_RNA) where: Base-Base interactions energy: -600.204 where: short stacking energy: -252.639 Base-Backbone interact. energy: -0.616 local terms energy: -292.439133 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -68.463 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1320.842644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.842644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.671784 (E_RNA) where: Base-Base interactions energy: -903.552 where: short stacking energy: -403.329 Base-Backbone interact. energy: -0.558 local terms energy: -422.562340 where: bonds (distance) C4'-P energy: -83.297 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -57.687 tors. eta vs tors. theta energy: -122.331 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1263.465392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.465392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.275791 (E_RNA) where: Base-Base interactions energy: -859.528 where: short stacking energy: -382.985 Base-Backbone interact. energy: -0.540 local terms energy: -407.207017 where: bonds (distance) C4'-P energy: -69.737 bonds (distance) P-C4' energy: -78.707 flat angles C4'-P-C4' energy: -85.993 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -114.113 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1214.678474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.678474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.691515 (E_RNA) where: Base-Base interactions energy: -822.466 where: short stacking energy: -372.551 Base-Backbone interact. energy: 1.350 local terms energy: -397.574906 where: bonds (distance) C4'-P energy: -69.810 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -90.114 flat angles P-C4'-P energy: -55.293 tors. eta vs tors. theta energy: -115.245 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1176.069923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.069923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.552864 (E_RNA) where: Base-Base interactions energy: -800.665 where: short stacking energy: -340.272 Base-Backbone interact. energy: -1.164 local terms energy: -377.724114 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -110.391 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1124.965946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.965946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.323350 (E_RNA) where: Base-Base interactions energy: -776.576 where: short stacking energy: -354.798 Base-Backbone interact. energy: -0.397 local terms energy: -358.349713 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -82.448 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -107.996 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1089.728516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.728516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.814790 (E_RNA) where: Base-Base interactions energy: -746.951 where: short stacking energy: -328.244 Base-Backbone interact. energy: 0.106 local terms energy: -351.968881 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -73.927 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -103.897 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -965.017070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.017070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.553433 (E_RNA) where: Base-Base interactions energy: -646.149 where: short stacking energy: -278.907 Base-Backbone interact. energy: -1.074 local terms energy: -320.330958 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -86.696 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -980.983491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.983491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.811699 (E_RNA) where: Base-Base interactions energy: -645.044 where: short stacking energy: -287.274 Base-Backbone interact. energy: -0.494 local terms energy: -337.274303 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -76.709 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -91.011 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -947.683015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.683015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.086489 (E_RNA) where: Base-Base interactions energy: -668.546 where: short stacking energy: -259.705 Base-Backbone interact. energy: -1.921 local terms energy: -281.619729 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -858.101510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.101510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.743219 (E_RNA) where: Base-Base interactions energy: -571.250 where: short stacking energy: -224.811 Base-Backbone interact. energy: 1.441 local terms energy: -290.934792 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -62.801 flat angles C4'-P-C4' energy: -68.596 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1309.563262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.563262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.610456 (E_RNA) where: Base-Base interactions energy: -882.070 where: short stacking energy: -389.031 Base-Backbone interact. energy: -0.512 local terms energy: -434.028710 where: bonds (distance) C4'-P energy: -82.021 bonds (distance) P-C4' energy: -81.918 flat angles C4'-P-C4' energy: -89.780 flat angles P-C4'-P energy: -66.212 tors. eta vs tors. theta energy: -114.096 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1280.062989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.062989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.774951 (E_RNA) where: Base-Base interactions energy: -864.571 where: short stacking energy: -381.711 Base-Backbone interact. energy: -0.111 local terms energy: -419.093146 where: bonds (distance) C4'-P energy: -71.707 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -87.411 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -123.577 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1243.582119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.582119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.909115 (E_RNA) where: Base-Base interactions energy: -847.627 where: short stacking energy: -389.858 Base-Backbone interact. energy: -2.541 local terms energy: -396.741226 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -58.894 tors. eta vs tors. theta energy: -121.333 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1158.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.385919 (E_RNA) where: Base-Base interactions energy: -791.044 where: short stacking energy: -359.670 Base-Backbone interact. energy: -0.739 local terms energy: -372.602907 where: bonds (distance) C4'-P energy: -69.213 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -86.738 flat angles P-C4'-P energy: -62.484 tors. eta vs tors. theta energy: -101.820 Dist. restrs. and SS energy: 5.541 (S_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: 285 Temperature: 1.100000 Total energy: -1131.654518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.654518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.525231 (E_RNA) where: Base-Base interactions energy: -772.761 where: short stacking energy: -329.222 Base-Backbone interact. energy: -0.461 local terms energy: -362.302768 where: bonds (distance) C4'-P energy: -72.258 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -105.481 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1071.332150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.332150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.788587 (E_RNA) where: Base-Base interactions energy: -763.144 where: short stacking energy: -316.894 Base-Backbone interact. energy: -1.291 local terms energy: -315.353320 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -97.895 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -987.038804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.038804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.359029 (E_RNA) where: Base-Base interactions energy: -666.084 where: short stacking energy: -287.884 Base-Backbone interact. energy: -1.669 local terms energy: -320.605926 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1000.083193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.083193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.101692 (E_RNA) where: Base-Base interactions energy: -670.852 where: short stacking energy: -289.334 Base-Backbone interact. energy: -1.261 local terms energy: -329.988826 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -85.826 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -987.630348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.630348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.921291 (E_RNA) where: Base-Base interactions energy: -686.650 where: short stacking energy: -292.645 Base-Backbone interact. energy: 0.180 local terms energy: -304.451480 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -63.752 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -92.225 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -909.396455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.396455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.597447 (E_RNA) where: Base-Base interactions energy: -611.109 where: short stacking energy: -249.193 Base-Backbone interact. energy: 4.801 local terms energy: -306.289136 where: bonds (distance) C4'-P energy: -72.441 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1310.707426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.707426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.681692 (E_RNA) where: Base-Base interactions energy: -900.417 where: short stacking energy: -400.355 Base-Backbone interact. energy: -0.112 local terms energy: -415.153198 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -81.696 flat angles C4'-P-C4' energy: -87.350 flat angles P-C4'-P energy: -55.181 tors. eta vs tors. theta energy: -119.574 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1259.865136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.865136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.433860 (E_RNA) where: Base-Base interactions energy: -864.342 where: short stacking energy: -391.602 Base-Backbone interact. energy: 1.968 local terms energy: -401.059971 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -89.071 flat angles P-C4'-P energy: -64.425 tors. eta vs tors. theta energy: -120.205 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1230.726197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.131696 (E_RNA) where: Base-Base interactions energy: -832.420 where: short stacking energy: -372.844 Base-Backbone interact. energy: 0.018 local terms energy: -401.729405 where: bonds (distance) C4'-P energy: -69.351 bonds (distance) P-C4' energy: -77.521 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -126.198 Dist. restrs. and SS energy: 3.405 (S_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: 286 Temperature: 1.050000 Total energy: -1167.102046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.102046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.114875 (E_RNA) where: Base-Base interactions energy: -788.550 where: short stacking energy: -330.943 Base-Backbone interact. energy: -1.858 local terms energy: -383.707084 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -74.791 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -101.797 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1141.323117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.323117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.571548 (E_RNA) where: Base-Base interactions energy: -762.751 where: short stacking energy: -345.986 Base-Backbone interact. energy: -0.703 local terms energy: -382.116805 where: bonds (distance) C4'-P energy: -66.110 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -56.307 tors. eta vs tors. theta energy: -114.362 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1074.111328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.111328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.740807 (E_RNA) where: Base-Base interactions energy: -717.295 where: short stacking energy: -300.685 Base-Backbone interact. energy: 0.456 local terms energy: -363.901222 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -76.494 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1003.332093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.332093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.138434 (E_RNA) where: Base-Base interactions energy: -667.446 where: short stacking energy: -290.511 Base-Backbone interact. energy: 0.934 local terms energy: -338.626895 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -96.379 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -972.561869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.561869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.209555 (E_RNA) where: Base-Base interactions energy: -648.733 where: short stacking energy: -273.339 Base-Backbone interact. energy: -0.706 local terms energy: -326.770330 where: bonds (distance) C4'-P energy: -64.868 bonds (distance) P-C4' energy: -70.452 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -83.573 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -960.516809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.516809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.796541 (E_RNA) where: Base-Base interactions energy: -635.909 where: short stacking energy: -291.402 Base-Backbone interact. energy: -0.611 local terms energy: -328.276423 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -93.173 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -856.842470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.842470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.306816 (E_RNA) where: Base-Base interactions energy: -543.655 where: short stacking energy: -233.894 Base-Backbone interact. energy: -2.631 local terms energy: -318.021150 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1317.520090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.520090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.099971 (E_RNA) where: Base-Base interactions energy: -895.522 where: short stacking energy: -396.734 Base-Backbone interact. energy: -0.784 local terms energy: -424.793979 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -75.609 flat angles C4'-P-C4' energy: -87.848 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -120.358 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1243.689158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.689158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.447442 (E_RNA) where: Base-Base interactions energy: -846.199 where: short stacking energy: -377.645 Base-Backbone interact. energy: 0.163 local terms energy: -401.411324 where: bonds (distance) C4'-P energy: -69.977 bonds (distance) P-C4' energy: -78.209 flat angles C4'-P-C4' energy: -82.932 flat angles P-C4'-P energy: -60.634 tors. eta vs tors. theta energy: -109.660 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1182.961521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.961521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.406058 (E_RNA) where: Base-Base interactions energy: -806.826 where: short stacking energy: -367.816 Base-Backbone interact. energy: -1.527 local terms energy: -381.053442 where: bonds (distance) C4'-P energy: -72.689 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -46.921 tors. eta vs tors. theta energy: -118.310 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1136.845064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.845064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.587853 (E_RNA) where: Base-Base interactions energy: -774.640 where: short stacking energy: -346.059 Base-Backbone interact. energy: 1.227 local terms energy: -371.174332 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -74.321 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -107.136 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1117.897244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.897244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.041365 (E_RNA) where: Base-Base interactions energy: -753.165 where: short stacking energy: -329.181 Base-Backbone interact. energy: -1.503 local terms energy: -366.373047 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -77.980 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -102.647 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1085.350511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.350511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.526143 (E_RNA) where: Base-Base interactions energy: -757.952 where: short stacking energy: -312.342 Base-Backbone interact. energy: 4.574 local terms energy: -340.147325 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -74.900 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -86.654 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -994.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.498834 (E_RNA) where: Base-Base interactions energy: -679.113 where: short stacking energy: -288.854 Base-Backbone interact. energy: -0.720 local terms energy: -316.666635 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -73.679 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -81.745 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1033.703896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.703896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.989308 (E_RNA) where: Base-Base interactions energy: -695.597 where: short stacking energy: -302.264 Base-Backbone interact. energy: -0.248 local terms energy: -342.143971 where: bonds (distance) C4'-P energy: -71.932 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -89.987 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -954.225315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.225315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.740564 (E_RNA) where: Base-Base interactions energy: -651.689 where: short stacking energy: -284.602 Base-Backbone interact. energy: 4.078 local terms energy: -310.129972 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -71.876 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -80.228 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -844.891051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.891051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.668864 (E_RNA) where: Base-Base interactions energy: -590.899 where: short stacking energy: -243.855 Base-Backbone interact. energy: 1.169 local terms energy: -258.938940 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1310.425263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.425263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.645135 (E_RNA) where: Base-Base interactions energy: -890.357 where: short stacking energy: -397.336 Base-Backbone interact. energy: -1.141 local terms energy: -423.147971 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -75.549 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -64.398 tors. eta vs tors. theta energy: -120.235 Dist. restrs. and SS energy: 4.220 (S_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: 288 Temperature: 0.950000 Total energy: -1246.010424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.010424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.582299 (E_RNA) where: Base-Base interactions energy: -845.797 where: short stacking energy: -385.311 Base-Backbone interact. energy: -0.367 local terms energy: -404.417832 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -75.358 flat angles C4'-P-C4' energy: -81.901 flat angles P-C4'-P energy: -68.118 tors. eta vs tors. theta energy: -119.088 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1221.348684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.348684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.822329 (E_RNA) where: Base-Base interactions energy: -816.953 where: short stacking energy: -373.775 Base-Backbone interact. energy: -1.534 local terms energy: -407.335956 where: bonds (distance) C4'-P energy: -72.326 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -81.492 flat angles P-C4'-P energy: -62.699 tors. eta vs tors. theta energy: -117.057 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1178.492617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.492617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.156333 (E_RNA) where: Base-Base interactions energy: -800.377 where: short stacking energy: -346.895 Base-Backbone interact. energy: -1.343 local terms energy: -382.437139 where: bonds (distance) C4'-P energy: -76.522 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -79.490 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -108.273 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1110.506804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.506804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.014175 (E_RNA) where: Base-Base interactions energy: -774.801 where: short stacking energy: -329.092 Base-Backbone interact. energy: -1.075 local terms energy: -343.137367 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -84.828 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1067.406175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.406175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.727825 (E_RNA) where: Base-Base interactions energy: -705.847 where: short stacking energy: -306.297 Base-Backbone interact. energy: -1.645 local terms energy: -363.235928 where: bonds (distance) C4'-P energy: -64.361 bonds (distance) P-C4' energy: -73.188 flat angles C4'-P-C4' energy: -71.877 flat angles P-C4'-P energy: -61.261 tors. eta vs tors. theta energy: -92.548 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1040.670810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.670810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.078084 (E_RNA) where: Base-Base interactions energy: -719.262 where: short stacking energy: -306.190 Base-Backbone interact. energy: -0.703 local terms energy: -321.113019 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -101.081 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -991.324887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.324887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.250426 (E_RNA) where: Base-Base interactions energy: -660.659 where: short stacking energy: -263.115 Base-Backbone interact. energy: -1.989 local terms energy: -331.601742 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -72.465 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -94.702 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -933.383780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.383780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.580292 (E_RNA) where: Base-Base interactions energy: -628.236 where: short stacking energy: -268.243 Base-Backbone interact. energy: -0.925 local terms energy: -306.419210 where: bonds (distance) C4'-P energy: -71.901 bonds (distance) P-C4' energy: -68.384 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -871.907218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.907218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.565877 (E_RNA) where: Base-Base interactions energy: -588.128 where: short stacking energy: -242.507 Base-Backbone interact. energy: -1.465 local terms energy: -285.973263 where: bonds (distance) C4'-P energy: -65.895 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -66.576 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1313.655071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.655071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.837026 (E_RNA) where: Base-Base interactions energy: -909.654 where: short stacking energy: -381.843 Base-Backbone interact. energy: -0.906 local terms energy: -407.277094 where: bonds (distance) C4'-P energy: -68.229 bonds (distance) P-C4' energy: -76.393 flat angles C4'-P-C4' energy: -87.644 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -110.776 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1225.068884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.068884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.809427 (E_RNA) where: Base-Base interactions energy: -832.662 where: short stacking energy: -388.195 Base-Backbone interact. energy: -1.700 local terms energy: -395.448089 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -77.638 flat angles C4'-P-C4' energy: -83.293 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -121.566 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1227.380476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.380476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.880157 (E_RNA) where: Base-Base interactions energy: -834.747 where: short stacking energy: -350.688 Base-Backbone interact. energy: -0.285 local terms energy: -396.848731 where: bonds (distance) C4'-P energy: -71.995 bonds (distance) P-C4' energy: -72.603 flat angles C4'-P-C4' energy: -85.339 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -112.770 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1165.049562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.049562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.526694 (E_RNA) where: Base-Base interactions energy: -803.896 where: short stacking energy: -362.121 Base-Backbone interact. energy: -1.119 local terms energy: -367.512219 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -67.908 flat angles C4'-P-C4' energy: -84.035 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1146.809338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.809338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.599093 (E_RNA) where: Base-Base interactions energy: -785.883 where: short stacking energy: -351.714 Base-Backbone interact. energy: 0.370 local terms energy: -369.085395 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -112.246 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1057.711982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.711982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.866912 (E_RNA) where: Base-Base interactions energy: -702.920 where: short stacking energy: -311.366 Base-Backbone interact. energy: -0.705 local terms energy: -359.242556 where: bonds (distance) C4'-P energy: -70.294 bonds (distance) P-C4' energy: -73.294 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -51.274 tors. eta vs tors. theta energy: -91.652 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1000.556632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.556632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.867347 (E_RNA) where: Base-Base interactions energy: -677.374 where: short stacking energy: -279.921 Base-Backbone interact. energy: -2.853 local terms energy: -321.640143 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -85.231 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -977.665599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.665599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.500376 (E_RNA) where: Base-Base interactions energy: -661.730 where: short stacking energy: -281.931 Base-Backbone interact. energy: 1.910 local terms energy: -321.680070 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -925.718988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.718988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.326033 (E_RNA) where: Base-Base interactions energy: -613.839 where: short stacking energy: -264.006 Base-Backbone interact. energy: -0.858 local terms energy: -316.628342 where: bonds (distance) C4'-P energy: -67.697 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -859.507877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.507877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.307678 (E_RNA) where: Base-Base interactions energy: -578.848 where: short stacking energy: -242.710 Base-Backbone interact. energy: -0.188 local terms energy: -286.271937 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -68.471 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1329.395155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.395155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.591418 (E_RNA) where: Base-Base interactions energy: -929.422 where: short stacking energy: -406.291 Base-Backbone interact. energy: 0.822 local terms energy: -404.991410 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -71.259 flat angles C4'-P-C4' energy: -81.036 flat angles P-C4'-P energy: -63.913 tors. eta vs tors. theta energy: -116.616 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1246.742072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.742072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.176532 (E_RNA) where: Base-Base interactions energy: -864.805 where: short stacking energy: -382.510 Base-Backbone interact. energy: -0.628 local terms energy: -386.743765 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -72.359 flat angles P-C4'-P energy: -58.186 tors. eta vs tors. theta energy: -115.168 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1237.154276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.154276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.425628 (E_RNA) where: Base-Base interactions energy: -846.826 where: short stacking energy: -379.422 Base-Backbone interact. energy: -0.852 local terms energy: -392.747429 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -80.360 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -112.667 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1169.485018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.485018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.836075 (E_RNA) where: Base-Base interactions energy: -776.926 where: short stacking energy: -339.453 Base-Backbone interact. energy: -0.818 local terms energy: -401.091503 where: bonds (distance) C4'-P energy: -72.578 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -88.031 flat angles P-C4'-P energy: -58.921 tors. eta vs tors. theta energy: -117.997 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1115.571122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.571122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.185993 (E_RNA) where: Base-Base interactions energy: -766.881 where: short stacking energy: -320.502 Base-Backbone interact. energy: -1.180 local terms energy: -360.124957 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -68.289 flat angles P-C4'-P energy: -58.284 tors. eta vs tors. theta energy: -100.707 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1079.738186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.738186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.727548 (E_RNA) where: Base-Base interactions energy: -742.141 where: short stacking energy: -322.870 Base-Backbone interact. energy: 0.766 local terms energy: -342.352840 where: bonds (distance) C4'-P energy: -73.978 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -90.026 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1044.511382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.511382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.355023 (E_RNA) where: Base-Base interactions energy: -689.771 where: short stacking energy: -295.219 Base-Backbone interact. energy: -0.541 local terms energy: -355.043196 where: bonds (distance) C4'-P energy: -66.138 bonds (distance) P-C4' energy: -71.821 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -97.589 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -959.306648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.306648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.371480 (E_RNA) where: Base-Base interactions energy: -662.762 where: short stacking energy: -279.572 Base-Backbone interact. energy: 0.134 local terms energy: -297.743492 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -927.978181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.978181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.778312 (E_RNA) where: Base-Base interactions energy: -628.431 where: short stacking energy: -280.383 Base-Backbone interact. energy: -0.926 local terms energy: -304.421773 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -83.074 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -849.785803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.785803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.845200 (E_RNA) where: Base-Base interactions energy: -590.247 where: short stacking energy: -224.781 Base-Backbone interact. energy: -0.396 local terms energy: -261.201776 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1329.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.516942 (E_RNA) where: Base-Base interactions energy: -903.956 where: short stacking energy: -403.280 Base-Backbone interact. energy: -0.366 local terms energy: -428.195148 where: bonds (distance) C4'-P energy: -74.769 bonds (distance) P-C4' energy: -84.716 flat angles C4'-P-C4' energy: -85.021 flat angles P-C4'-P energy: -66.207 tors. eta vs tors. theta energy: -117.482 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1245.341445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.341445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.803766 (E_RNA) where: Base-Base interactions energy: -848.405 where: short stacking energy: -375.635 Base-Backbone interact. energy: -0.874 local terms energy: -400.525144 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -83.738 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -109.918 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1209.139649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.922843 (E_RNA) where: Base-Base interactions energy: -830.951 where: short stacking energy: -356.813 Base-Backbone interact. energy: 0.088 local terms energy: -382.060118 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -78.357 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -59.074 tors. eta vs tors. theta energy: -108.955 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1173.744463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.744463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.866640 (E_RNA) where: Base-Base interactions energy: -797.513 where: short stacking energy: -359.403 Base-Backbone interact. energy: -0.605 local terms energy: -384.749001 where: bonds (distance) C4'-P energy: -64.471 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -81.972 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -106.519 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1116.515429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.515429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.499424 (E_RNA) where: Base-Base interactions energy: -761.256 where: short stacking energy: -325.238 Base-Backbone interact. energy: -0.725 local terms energy: -363.518614 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -71.793 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -99.039 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1111.378775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.378775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.631148 (E_RNA) where: Base-Base interactions energy: -751.364 where: short stacking energy: -342.698 Base-Backbone interact. energy: -0.723 local terms energy: -362.544093 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -77.354 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -100.334 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1031.777313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.777313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.663035 (E_RNA) where: Base-Base interactions energy: -695.765 where: short stacking energy: -324.183 Base-Backbone interact. energy: -0.817 local terms energy: -340.081689 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -53.634 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -980.101221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.101221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.205926 (E_RNA) where: Base-Base interactions energy: -640.689 where: short stacking energy: -282.186 Base-Backbone interact. energy: 3.507 local terms energy: -345.022967 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -75.766 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -86.767 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -927.571442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.571442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.851929 (E_RNA) where: Base-Base interactions energy: -631.341 where: short stacking energy: -273.850 Base-Backbone interact. energy: 0.481 local terms energy: -298.991851 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -79.542 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -857.660199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.660199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.273573 (E_RNA) where: Base-Base interactions energy: -574.910 where: short stacking energy: -234.784 Base-Backbone interact. energy: -0.966 local terms energy: -286.397538 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1306.682008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.682008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.194365 (E_RNA) where: Base-Base interactions energy: -881.373 where: short stacking energy: -400.060 Base-Backbone interact. energy: -2.026 local terms energy: -427.795195 where: bonds (distance) C4'-P energy: -79.873 bonds (distance) P-C4' energy: -70.408 flat angles C4'-P-C4' energy: -88.964 flat angles P-C4'-P energy: -62.243 tors. eta vs tors. theta energy: -126.307 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1297.339835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.339835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.931713 (E_RNA) where: Base-Base interactions energy: -901.335 where: short stacking energy: -372.227 Base-Backbone interact. energy: -0.360 local terms energy: -398.236407 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -88.662 flat angles P-C4'-P energy: -55.074 tors. eta vs tors. theta energy: -114.974 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1215.585800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.585800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.807532 (E_RNA) where: Base-Base interactions energy: -838.603 where: short stacking energy: -378.143 Base-Backbone interact. energy: -0.751 local terms energy: -383.453302 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -70.207 flat angles C4'-P-C4' energy: -83.086 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -112.528 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1180.757652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.757652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.404546 (E_RNA) where: Base-Base interactions energy: -814.203 where: short stacking energy: -339.999 Base-Backbone interact. energy: 0.694 local terms energy: -370.895567 where: bonds (distance) C4'-P energy: -74.631 bonds (distance) P-C4' energy: -70.703 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -97.716 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1106.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.519560 (E_RNA) where: Base-Base interactions energy: -762.256 where: short stacking energy: -322.739 Base-Backbone interact. energy: -2.194 local terms energy: -349.069173 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -83.774 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -95.676 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1082.955761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.955761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.474461 (E_RNA) where: Base-Base interactions energy: -735.685 where: short stacking energy: -329.832 Base-Backbone interact. energy: -2.787 local terms energy: -348.002326 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -77.385 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -90.678 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1041.140436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.140436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.038138 (E_RNA) where: Base-Base interactions energy: -711.719 where: short stacking energy: -320.971 Base-Backbone interact. energy: -0.782 local terms energy: -329.537505 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -91.127 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -969.156243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.156243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.390356 (E_RNA) where: Base-Base interactions energy: -665.438 where: short stacking energy: -291.506 Base-Backbone interact. energy: 1.096 local terms energy: -309.048048 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -72.877 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 4.234 (S_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: 292 Temperature: 1.300000 Total energy: -902.646151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.646151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.612875 (E_RNA) where: Base-Base interactions energy: -619.287 where: short stacking energy: -248.875 Base-Backbone interact. energy: 5.497 local terms energy: -290.822190 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -79.205 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -821.684424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.684424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.259518 (E_RNA) where: Base-Base interactions energy: -536.614 where: short stacking energy: -223.166 Base-Backbone interact. energy: -0.887 local terms energy: -291.757793 where: bonds (distance) C4'-P energy: -69.996 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1296.832120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.832120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.073957 (E_RNA) where: Base-Base interactions energy: -883.814 where: short stacking energy: -392.269 Base-Backbone interact. energy: 0.853 local terms energy: -418.112311 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -79.913 flat angles C4'-P-C4' energy: -92.606 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -120.397 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1275.774898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.774898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.780658 (E_RNA) where: Base-Base interactions energy: -879.239 where: short stacking energy: -373.416 Base-Backbone interact. energy: 0.052 local terms energy: -400.593474 where: bonds (distance) C4'-P energy: -70.771 bonds (distance) P-C4' energy: -78.281 flat angles C4'-P-C4' energy: -85.957 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -116.182 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1228.802379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.802379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.734661 (E_RNA) where: Base-Base interactions energy: -836.276 where: short stacking energy: -361.841 Base-Backbone interact. energy: -0.983 local terms energy: -398.475909 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -63.324 tors. eta vs tors. theta energy: -116.040 Dist. restrs. and SS energy: 6.932 (S_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: 293 Temperature: 1.050000 Total energy: -1156.976441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.976441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.253248 (E_RNA) where: Base-Base interactions energy: -782.931 where: short stacking energy: -332.330 Base-Backbone interact. energy: -0.310 local terms energy: -378.012603 where: bonds (distance) C4'-P energy: -67.587 bonds (distance) P-C4' energy: -70.422 flat angles C4'-P-C4' energy: -89.732 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -104.928 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1143.822878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.822878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.548833 (E_RNA) where: Base-Base interactions energy: -799.237 where: short stacking energy: -338.387 Base-Backbone interact. energy: -1.355 local terms energy: -350.957003 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -72.714 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1068.799922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.799922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.204225 (E_RNA) where: Base-Base interactions energy: -716.694 where: short stacking energy: -325.985 Base-Backbone interact. energy: 0.545 local terms energy: -357.054368 where: bonds (distance) C4'-P energy: -75.194 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -79.204 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -96.496 Dist. restrs. and SS energy: 4.404 (S_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: 293 Temperature: 1.200000 Total energy: -1010.485219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.485219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.305573 (E_RNA) where: Base-Base interactions energy: -680.393 where: short stacking energy: -282.283 Base-Backbone interact. energy: -1.980 local terms energy: -329.932158 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -89.187 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -967.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.827477 (E_RNA) where: Base-Base interactions energy: -667.079 where: short stacking energy: -274.737 Base-Backbone interact. energy: 0.873 local terms energy: -303.621683 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -77.750 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -920.465793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.465793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.328531 (E_RNA) where: Base-Base interactions energy: -612.026 where: short stacking energy: -255.643 Base-Backbone interact. energy: -0.415 local terms energy: -311.886706 where: bonds (distance) C4'-P energy: -65.242 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -68.941 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -802.343475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.343475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.470806 (E_RNA) where: Base-Base interactions energy: -521.510 where: short stacking energy: -209.817 Base-Backbone interact. energy: 2.322 local terms energy: -290.283067 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -75.563 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1274.157384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.157384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.297600 (E_RNA) where: Base-Base interactions energy: -863.669 where: short stacking energy: -379.631 Base-Backbone interact. energy: -0.651 local terms energy: -414.977652 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -59.457 tors. eta vs tors. theta energy: -118.664 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1261.510564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.510564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.636451 (E_RNA) where: Base-Base interactions energy: -882.798 where: short stacking energy: -373.844 Base-Backbone interact. energy: -0.732 local terms energy: -384.106234 where: bonds (distance) C4'-P energy: -66.911 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -56.976 tors. eta vs tors. theta energy: -110.794 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1206.848193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.848193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.802928 (E_RNA) where: Base-Base interactions energy: -836.031 where: short stacking energy: -367.631 Base-Backbone interact. energy: -1.898 local terms energy: -372.873423 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -78.492 flat angles P-C4'-P energy: -48.229 tors. eta vs tors. theta energy: -121.127 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1156.386457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.386457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.257476 (E_RNA) where: Base-Base interactions energy: -801.003 where: short stacking energy: -330.146 Base-Backbone interact. energy: -2.849 local terms energy: -356.405678 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -53.094 tors. eta vs tors. theta energy: -100.961 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1168.094505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.094505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.405839 (E_RNA) where: Base-Base interactions energy: -809.591 where: short stacking energy: -350.173 Base-Backbone interact. energy: -0.580 local terms energy: -368.234480 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -70.297 flat angles C4'-P-C4' energy: -82.716 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -107.004 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1062.225817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.225817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.666190 (E_RNA) where: Base-Base interactions energy: -696.764 where: short stacking energy: -289.208 Base-Backbone interact. energy: -1.383 local terms energy: -367.519150 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -80.369 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -62.606 tors. eta vs tors. theta energy: -90.672 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1029.790422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.790422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.484810 (E_RNA) where: Base-Base interactions energy: -716.733 where: short stacking energy: -313.144 Base-Backbone interact. energy: 0.544 local terms energy: -315.296127 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -91.336 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1023.170987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.170987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.220463 (E_RNA) where: Base-Base interactions energy: -695.094 where: short stacking energy: -304.811 Base-Backbone interact. energy: 1.416 local terms energy: -331.542982 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -90.842 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -930.584379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.584379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.765779 (E_RNA) where: Base-Base interactions energy: -611.377 where: short stacking energy: -258.544 Base-Backbone interact. energy: 0.729 local terms energy: -323.117694 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -77.792 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -837.607358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.607358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.026417 (E_RNA) where: Base-Base interactions energy: -583.442 where: short stacking energy: -227.613 Base-Backbone interact. energy: 1.862 local terms energy: -258.446867 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -70.089 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1279.883414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.883414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.079935 (E_RNA) where: Base-Base interactions energy: -865.160 where: short stacking energy: -390.911 Base-Backbone interact. energy: 0.913 local terms energy: -419.832835 where: bonds (distance) C4'-P energy: -74.246 bonds (distance) P-C4' energy: -73.148 flat angles C4'-P-C4' energy: -88.287 flat angles P-C4'-P energy: -61.135 tors. eta vs tors. theta energy: -123.016 Dist. restrs. and SS energy: 4.197 (S_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: 295 Temperature: 0.950000 Total energy: -1248.759487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.759487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.761246 (E_RNA) where: Base-Base interactions energy: -855.154 where: short stacking energy: -361.240 Base-Backbone interact. energy: -0.584 local terms energy: -396.023126 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -86.352 flat angles P-C4'-P energy: -66.140 tors. eta vs tors. theta energy: -111.247 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1251.294668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.294668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.049785 (E_RNA) where: Base-Base interactions energy: -858.987 where: short stacking energy: -359.047 Base-Backbone interact. energy: -1.295 local terms energy: -394.768466 where: bonds (distance) C4'-P energy: -74.929 bonds (distance) P-C4' energy: -79.672 flat angles C4'-P-C4' energy: -76.704 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -110.097 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1188.445821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.445821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.773955 (E_RNA) where: Base-Base interactions energy: -827.274 where: short stacking energy: -361.509 Base-Backbone interact. energy: 2.520 local terms energy: -372.019664 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -70.509 flat angles C4'-P-C4' energy: -82.632 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -102.635 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1167.740701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.740701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.021116 (E_RNA) where: Base-Base interactions energy: -789.360 where: short stacking energy: -341.512 Base-Backbone interact. energy: 0.154 local terms energy: -381.815386 where: bonds (distance) C4'-P energy: -71.168 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -58.886 tors. eta vs tors. theta energy: -104.847 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1061.881406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.881406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.493350 (E_RNA) where: Base-Base interactions energy: -722.337 where: short stacking energy: -295.882 Base-Backbone interact. energy: -0.127 local terms energy: -345.028865 where: bonds (distance) C4'-P energy: -74.134 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -84.714 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -996.033043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.033043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.428671 (E_RNA) where: Base-Base interactions energy: -693.864 where: short stacking energy: -287.632 Base-Backbone interact. energy: 3.775 local terms energy: -307.339920 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -74.848 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -85.077 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -977.615453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.615453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.208785 (E_RNA) where: Base-Base interactions energy: -654.448 where: short stacking energy: -271.795 Base-Backbone interact. energy: -1.324 local terms energy: -324.436844 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -926.487448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.487448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.702110 (E_RNA) where: Base-Base interactions energy: -640.678 where: short stacking energy: -269.505 Base-Backbone interact. energy: 2.561 local terms energy: -295.584976 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -861.041432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.041432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.426811 (E_RNA) where: Base-Base interactions energy: -577.979 where: short stacking energy: -242.888 Base-Backbone interact. energy: 2.361 local terms energy: -287.809212 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -77.494 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1290.918862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.918862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.659558 (E_RNA) where: Base-Base interactions energy: -867.464 where: short stacking energy: -382.493 Base-Backbone interact. energy: -1.680 local terms energy: -426.515091 where: bonds (distance) C4'-P energy: -80.591 bonds (distance) P-C4' energy: -78.079 flat angles C4'-P-C4' energy: -86.956 flat angles P-C4'-P energy: -57.144 tors. eta vs tors. theta energy: -123.746 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1247.708804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.708804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.272860 (E_RNA) where: Base-Base interactions energy: -849.540 where: short stacking energy: -364.856 Base-Backbone interact. energy: -1.226 local terms energy: -401.506444 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -118.233 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1248.691374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.691374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.169320 (E_RNA) where: Base-Base interactions energy: -855.059 where: short stacking energy: -367.892 Base-Backbone interact. energy: 1.422 local terms energy: -398.531879 where: bonds (distance) C4'-P energy: -79.139 bonds (distance) P-C4' energy: -81.846 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -112.154 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1185.646782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.646782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.793699 (E_RNA) where: Base-Base interactions energy: -806.609 where: short stacking energy: -364.277 Base-Backbone interact. energy: -1.154 local terms energy: -388.031261 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -81.173 flat angles P-C4'-P energy: -59.715 tors. eta vs tors. theta energy: -112.951 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1147.173868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.173868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.138149 (E_RNA) where: Base-Base interactions energy: -776.068 where: short stacking energy: -342.045 Base-Backbone interact. energy: -0.296 local terms energy: -375.773820 where: bonds (distance) C4'-P energy: -64.356 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -57.643 tors. eta vs tors. theta energy: -108.447 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1059.368976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.368976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.538260 (E_RNA) where: Base-Base interactions energy: -711.868 where: short stacking energy: -305.535 Base-Backbone interact. energy: -0.293 local terms energy: -351.377865 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -91.409 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -987.083442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.083442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.151429 (E_RNA) where: Base-Base interactions energy: -668.314 where: short stacking energy: -289.588 Base-Backbone interact. energy: -0.714 local terms energy: -320.123469 where: bonds (distance) C4'-P energy: -56.828 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -85.156 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -978.539652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.539652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.850145 (E_RNA) where: Base-Base interactions energy: -656.023 where: short stacking energy: -264.624 Base-Backbone interact. energy: 0.672 local terms energy: -324.499199 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -76.402 flat angles C4'-P-C4' energy: -66.674 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -76.935 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -951.521639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.521639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.511680 (E_RNA) where: Base-Base interactions energy: -641.380 where: short stacking energy: -285.712 Base-Backbone interact. energy: 0.199 local terms energy: -313.329864 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -89.932 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -872.613677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.613677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.628007 (E_RNA) where: Base-Base interactions energy: -592.578 where: short stacking energy: -240.587 Base-Backbone interact. energy: -0.236 local terms energy: -294.814037 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -69.142 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: 15.014 (S_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: 297 Temperature: 0.900000 Total energy: -1290.622255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.622255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.071217 (E_RNA) where: Base-Base interactions energy: -875.616 where: short stacking energy: -409.368 Base-Backbone interact. energy: -1.049 local terms energy: -419.406530 where: bonds (distance) C4'-P energy: -79.783 bonds (distance) P-C4' energy: -76.645 flat angles C4'-P-C4' energy: -86.602 flat angles P-C4'-P energy: -49.133 tors. eta vs tors. theta energy: -127.243 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1267.171474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.171474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.929066 (E_RNA) where: Base-Base interactions energy: -883.252 where: short stacking energy: -370.218 Base-Backbone interact. energy: -0.558 local terms energy: -387.119184 where: bonds (distance) C4'-P energy: -74.355 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -112.460 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1225.589650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.589650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.733985 (E_RNA) where: Base-Base interactions energy: -828.806 where: short stacking energy: -374.425 Base-Backbone interact. energy: -1.189 local terms energy: -399.738537 where: bonds (distance) C4'-P energy: -71.481 bonds (distance) P-C4' energy: -72.474 flat angles C4'-P-C4' energy: -79.331 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -118.016 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1209.328630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.328630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.875923 (E_RNA) where: Base-Base interactions energy: -830.988 where: short stacking energy: -365.983 Base-Backbone interact. energy: 4.735 local terms energy: -387.623036 where: bonds (distance) C4'-P energy: -76.242 bonds (distance) P-C4' energy: -65.773 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -118.963 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1129.670421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.670421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.140720 (E_RNA) where: Base-Base interactions energy: -777.245 where: short stacking energy: -325.644 Base-Backbone interact. energy: 1.561 local terms energy: -360.456507 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -77.365 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -100.428 Dist. restrs. and SS energy: 6.470 (S_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: 297 Temperature: 1.150000 Total energy: -1021.188220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.188220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.246213 (E_RNA) where: Base-Base interactions energy: -675.119 where: short stacking energy: -285.309 Base-Backbone interact. energy: -0.016 local terms energy: -347.110500 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -76.371 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -78.587 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1028.436808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.436808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.115315 (E_RNA) where: Base-Base interactions energy: -725.497 where: short stacking energy: -315.472 Base-Backbone interact. energy: -0.796 local terms energy: -307.822306 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -94.375 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -986.389573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.389573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.742232 (E_RNA) where: Base-Base interactions energy: -681.118 where: short stacking energy: -269.506 Base-Backbone interact. energy: -1.212 local terms energy: -308.412513 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -96.178 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -945.420858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.420858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.582530 (E_RNA) where: Base-Base interactions energy: -625.799 where: short stacking energy: -245.033 Base-Backbone interact. energy: -2.144 local terms energy: -319.639298 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -72.391 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -899.800670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.800670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.015638 (E_RNA) where: Base-Base interactions energy: -630.244 where: short stacking energy: -268.518 Base-Backbone interact. energy: -1.046 local terms energy: -273.726209 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1296.081509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.081509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.585159 (E_RNA) where: Base-Base interactions energy: -902.280 where: short stacking energy: -400.485 Base-Backbone interact. energy: -0.770 local terms energy: -396.535223 where: bonds (distance) C4'-P energy: -67.385 bonds (distance) P-C4' energy: -72.737 flat angles C4'-P-C4' energy: -84.625 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -117.850 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1264.963902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.963902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.643273 (E_RNA) where: Base-Base interactions energy: -877.112 where: short stacking energy: -379.015 Base-Backbone interact. energy: -1.299 local terms energy: -390.232988 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -79.342 flat angles C4'-P-C4' energy: -87.733 flat angles P-C4'-P energy: -58.029 tors. eta vs tors. theta energy: -111.797 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1199.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.986493 (E_RNA) where: Base-Base interactions energy: -827.695 where: short stacking energy: -373.176 Base-Backbone interact. energy: -0.072 local terms energy: -375.219457 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -81.226 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -110.683 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1185.836356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.836356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.411488 (E_RNA) where: Base-Base interactions energy: -810.745 where: short stacking energy: -364.325 Base-Backbone interact. energy: -1.651 local terms energy: -377.015340 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -70.804 flat angles C4'-P-C4' energy: -90.497 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -116.786 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1158.503160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.503160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.925075 (E_RNA) where: Base-Base interactions energy: -804.280 where: short stacking energy: -350.931 Base-Backbone interact. energy: -0.237 local terms energy: -359.408266 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -72.669 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -97.948 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1048.841776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.841776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.450604 (E_RNA) where: Base-Base interactions energy: -695.388 where: short stacking energy: -318.900 Base-Backbone interact. energy: -1.125 local terms energy: -353.938009 where: bonds (distance) C4'-P energy: -76.827 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -73.262 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -86.140 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1035.282940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.282940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.462606 (E_RNA) where: Base-Base interactions energy: -698.585 where: short stacking energy: -298.185 Base-Backbone interact. energy: 0.884 local terms energy: -339.761492 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -78.951 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -92.774 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -965.585469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.585469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.018287 (E_RNA) where: Base-Base interactions energy: -661.926 where: short stacking energy: -292.554 Base-Backbone interact. energy: 1.211 local terms energy: -308.303247 where: bonds (distance) C4'-P energy: -63.227 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -65.905 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -81.102 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -952.238058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.238058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.029309 (E_RNA) where: Base-Base interactions energy: -640.945 where: short stacking energy: -265.665 Base-Backbone interact. energy: -1.239 local terms energy: -312.844994 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -80.781 Dist. restrs. and SS energy: 2.791 (S_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: 298 Temperature: 1.350000 Total energy: -878.928376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.928376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.177332 (E_RNA) where: Base-Base interactions energy: -586.664 where: short stacking energy: -248.012 Base-Backbone interact. energy: -0.109 local terms energy: -295.404861 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1297.158885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.158885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.472382 (E_RNA) where: Base-Base interactions energy: -884.890 where: short stacking energy: -383.352 Base-Backbone interact. energy: -0.585 local terms energy: -413.997465 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -76.056 flat angles C4'-P-C4' energy: -87.325 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -123.868 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1233.893871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.893871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.386746 (E_RNA) where: Base-Base interactions energy: -850.233 where: short stacking energy: -377.801 Base-Backbone interact. energy: -0.946 local terms energy: -386.208045 where: bonds (distance) C4'-P energy: -63.717 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -81.090 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -114.854 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1252.978853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.978853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.725728 (E_RNA) where: Base-Base interactions energy: -857.835 where: short stacking energy: -371.468 Base-Backbone interact. energy: -2.543 local terms energy: -397.348002 where: bonds (distance) C4'-P energy: -74.240 bonds (distance) P-C4' energy: -77.215 flat angles C4'-P-C4' energy: -78.566 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -120.776 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1201.494492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.494492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.554584 (E_RNA) where: Base-Base interactions energy: -823.467 where: short stacking energy: -376.005 Base-Backbone interact. energy: -0.249 local terms energy: -382.838385 where: bonds (distance) C4'-P energy: -75.863 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -72.617 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -117.608 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1151.759815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.759815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.469398 (E_RNA) where: Base-Base interactions energy: -776.991 where: short stacking energy: -333.409 Base-Backbone interact. energy: -1.284 local terms energy: -381.194484 where: bonds (distance) C4'-P energy: -66.306 bonds (distance) P-C4' energy: -73.713 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -58.917 tors. eta vs tors. theta energy: -106.467 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1087.237392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.237392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.405234 (E_RNA) where: Base-Base interactions energy: -735.546 where: short stacking energy: -317.193 Base-Backbone interact. energy: -0.428 local terms energy: -353.430673 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -76.049 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -98.819 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1032.377398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.941881 (E_RNA) where: Base-Base interactions energy: -697.049 where: short stacking energy: -289.476 Base-Backbone interact. energy: -0.840 local terms energy: -336.053193 where: bonds (distance) C4'-P energy: -73.429 bonds (distance) P-C4' energy: -66.691 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -86.146 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -943.273228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.273228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.330051 (E_RNA) where: Base-Base interactions energy: -628.185 where: short stacking energy: -275.848 Base-Backbone interact. energy: -2.299 local terms energy: -315.845166 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -943.571624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.571624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.876489 (E_RNA) where: Base-Base interactions energy: -642.368 where: short stacking energy: -279.415 Base-Backbone interact. energy: 0.900 local terms energy: -304.408747 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -65.542 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -79.037 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -880.767553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.767553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.346563 (E_RNA) where: Base-Base interactions energy: -591.138 where: short stacking energy: -253.912 Base-Backbone interact. energy: -0.656 local terms energy: -292.553391 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -70.533 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1287.058405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.058405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.965901 (E_RNA) where: Base-Base interactions energy: -883.823 where: short stacking energy: -372.370 Base-Backbone interact. energy: -0.493 local terms energy: -406.650676 where: bonds (distance) C4'-P energy: -71.984 bonds (distance) P-C4' energy: -75.247 flat angles C4'-P-C4' energy: -89.039 flat angles P-C4'-P energy: -57.846 tors. eta vs tors. theta energy: -112.535 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1244.460196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.460196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.504442 (E_RNA) where: Base-Base interactions energy: -822.404 where: short stacking energy: -363.179 Base-Backbone interact. energy: -0.472 local terms energy: -425.627961 where: bonds (distance) C4'-P energy: -82.206 bonds (distance) P-C4' energy: -79.280 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -61.700 tors. eta vs tors. theta energy: -114.447 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1200.085149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.085149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.099279 (E_RNA) where: Base-Base interactions energy: -810.945 where: short stacking energy: -354.310 Base-Backbone interact. energy: -1.398 local terms energy: -391.756356 where: bonds (distance) C4'-P energy: -75.616 bonds (distance) P-C4' energy: -74.102 flat angles C4'-P-C4' energy: -81.556 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -113.581 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1208.262924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.262924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.688864 (E_RNA) where: Base-Base interactions energy: -828.811 where: short stacking energy: -365.297 Base-Backbone interact. energy: 0.214 local terms energy: -384.092170 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -65.284 flat angles C4'-P-C4' energy: -87.912 flat angles P-C4'-P energy: -55.686 tors. eta vs tors. theta energy: -115.912 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1161.578017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.578017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.311328 (E_RNA) where: Base-Base interactions energy: -783.731 where: short stacking energy: -333.961 Base-Backbone interact. energy: -2.058 local terms energy: -382.522781 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -74.665 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -111.171 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1086.034290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.034290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.842038 (E_RNA) where: Base-Base interactions energy: -750.131 where: short stacking energy: -323.107 Base-Backbone interact. energy: 0.216 local terms energy: -337.927276 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -97.442 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1025.234752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.234752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.885667 (E_RNA) where: Base-Base interactions energy: -705.123 where: short stacking energy: -295.088 Base-Backbone interact. energy: -1.191 local terms energy: -325.572129 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -69.554 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -82.458 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1001.587295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.587295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.605903 (E_RNA) where: Base-Base interactions energy: -682.858 where: short stacking energy: -291.699 Base-Backbone interact. energy: -1.249 local terms energy: -320.499311 where: bonds (distance) C4'-P energy: -66.157 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -66.894 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -80.133 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -919.325128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.325128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.834370 (E_RNA) where: Base-Base interactions energy: -625.798 where: short stacking energy: -277.707 Base-Backbone interact. energy: -1.330 local terms energy: -296.706812 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -84.280 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -876.153842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.153842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.684267 (E_RNA) where: Base-Base interactions energy: -580.026 where: short stacking energy: -239.538 Base-Backbone interact. energy: -1.145 local terms energy: -297.514013 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1312.557585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.557585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.622356 (E_RNA) where: Base-Base interactions energy: -914.354 where: short stacking energy: -397.029 Base-Backbone interact. energy: -0.565 local terms energy: -401.702919 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -75.842 flat angles C4'-P-C4' energy: -87.142 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -105.094 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1247.861624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.861624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.412413 (E_RNA) where: Base-Base interactions energy: -849.823 where: short stacking energy: -381.852 Base-Backbone interact. energy: -0.775 local terms energy: -401.813951 where: bonds (distance) C4'-P energy: -72.437 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -81.107 flat angles P-C4'-P energy: -60.328 tors. eta vs tors. theta energy: -122.099 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1214.264848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.264848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.841699 (E_RNA) where: Base-Base interactions energy: -826.063 where: short stacking energy: -348.722 Base-Backbone interact. energy: -0.970 local terms energy: -391.808319 where: bonds (distance) C4'-P energy: -72.308 bonds (distance) P-C4' energy: -75.145 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -58.029 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1209.055536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.055536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.347547 (E_RNA) where: Base-Base interactions energy: -822.163 where: short stacking energy: -351.393 Base-Backbone interact. energy: 1.058 local terms energy: -392.243049 where: bonds (distance) C4'-P energy: -66.215 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -112.967 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1155.577896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.577896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.761212 (E_RNA) where: Base-Base interactions energy: -795.166 where: short stacking energy: -350.040 Base-Backbone interact. energy: -0.360 local terms energy: -370.235116 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -109.660 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1069.843745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.843745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.828142 (E_RNA) where: Base-Base interactions energy: -743.706 where: short stacking energy: -331.311 Base-Backbone interact. energy: 6.362 local terms energy: -333.484713 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -77.299 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -92.208 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -993.069233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.069233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.397805 (E_RNA) where: Base-Base interactions energy: -657.720 where: short stacking energy: -293.088 Base-Backbone interact. energy: -1.381 local terms energy: -336.296366 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -79.580 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -86.644 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -985.212253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.212253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.535650 (E_RNA) where: Base-Base interactions energy: -664.652 where: short stacking energy: -263.828 Base-Backbone interact. energy: 0.791 local terms energy: -325.674936 where: bonds (distance) C4'-P energy: -71.498 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -75.130 flat angles P-C4'-P energy: -45.570 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -921.127962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.127962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.373580 (E_RNA) where: Base-Base interactions energy: -612.252 where: short stacking energy: -262.992 Base-Backbone interact. energy: -1.891 local terms energy: -311.230850 where: bonds (distance) C4'-P energy: -62.658 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -43.462 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -849.862294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.862294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.597797 (E_RNA) where: Base-Base interactions energy: -586.336 where: short stacking energy: -234.330 Base-Backbone interact. energy: -1.562 local terms energy: -263.699289 where: bonds (distance) C4'-P energy: -67.731 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1323.217762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.217762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.684026 (E_RNA) where: Base-Base interactions energy: -910.092 where: short stacking energy: -392.179 Base-Backbone interact. energy: -1.000 local terms energy: -414.591372 where: bonds (distance) C4'-P energy: -78.775 bonds (distance) P-C4' energy: -75.497 flat angles C4'-P-C4' energy: -83.408 flat angles P-C4'-P energy: -53.422 tors. eta vs tors. theta energy: -123.489 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1216.973167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.973167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.169587 (E_RNA) where: Base-Base interactions energy: -833.665 where: short stacking energy: -355.924 Base-Backbone interact. energy: -1.508 local terms energy: -384.996233 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -89.978 flat angles P-C4'-P energy: -49.761 tors. eta vs tors. theta energy: -107.764 Dist. restrs. and SS energy: 3.196 (S_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: 302 Temperature: 1.000000 Total energy: -1258.847463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.847463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.595711 (E_RNA) where: Base-Base interactions energy: -860.249 where: short stacking energy: -380.242 Base-Backbone interact. energy: -0.983 local terms energy: -400.363431 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -77.050 flat angles C4'-P-C4' energy: -88.716 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -115.024 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1174.118901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.118901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.842590 (E_RNA) where: Base-Base interactions energy: -803.306 where: short stacking energy: -337.988 Base-Backbone interact. energy: -0.667 local terms energy: -373.869785 where: bonds (distance) C4'-P energy: -69.760 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -100.298 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1138.971689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.971689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.006026 (E_RNA) where: Base-Base interactions energy: -800.417 where: short stacking energy: -333.017 Base-Backbone interact. energy: 1.099 local terms energy: -348.688211 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -68.170 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -107.136 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1077.454513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.454513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.854569 (E_RNA) where: Base-Base interactions energy: -742.358 where: short stacking energy: -302.407 Base-Backbone interact. energy: 0.379 local terms energy: -336.875602 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -81.050 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -98.918 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -976.722849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.722849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.467974 (E_RNA) where: Base-Base interactions energy: -667.259 where: short stacking energy: -283.311 Base-Backbone interact. energy: -2.846 local terms energy: -315.363581 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -74.471 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -960.548686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.548686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.069222 (E_RNA) where: Base-Base interactions energy: -638.264 where: short stacking energy: -275.649 Base-Backbone interact. energy: -0.613 local terms energy: -324.191916 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -79.463 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -901.106414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.106414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.240343 (E_RNA) where: Base-Base interactions energy: -616.507 where: short stacking energy: -262.595 Base-Backbone interact. energy: 2.013 local terms energy: -288.746370 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -67.907 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -896.668662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.668662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.766460 (E_RNA) where: Base-Base interactions energy: -621.602 where: short stacking energy: -276.543 Base-Backbone interact. energy: -1.575 local terms energy: -278.589859 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1321.273885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.273885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.958797 (E_RNA) where: Base-Base interactions energy: -915.318 where: short stacking energy: -398.115 Base-Backbone interact. energy: -1.672 local terms energy: -407.968708 where: bonds (distance) C4'-P energy: -71.134 bonds (distance) P-C4' energy: -80.542 flat angles C4'-P-C4' energy: -86.884 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -119.223 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1268.959328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.959328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.509144 (E_RNA) where: Base-Base interactions energy: -861.090 where: short stacking energy: -383.658 Base-Backbone interact. energy: -1.367 local terms energy: -410.052682 where: bonds (distance) C4'-P energy: -71.742 bonds (distance) P-C4' energy: -79.469 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -116.305 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1204.106585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.106585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.880059 (E_RNA) where: Base-Base interactions energy: -811.031 where: short stacking energy: -368.705 Base-Backbone interact. energy: -0.423 local terms energy: -396.425600 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -84.566 flat angles P-C4'-P energy: -55.462 tors. eta vs tors. theta energy: -114.795 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1160.007001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.007001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.319145 (E_RNA) where: Base-Base interactions energy: -787.059 where: short stacking energy: -335.124 Base-Backbone interact. energy: -1.017 local terms energy: -376.242865 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -76.944 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -99.451 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1137.628876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.628876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.194903 (E_RNA) where: Base-Base interactions energy: -788.126 where: short stacking energy: -339.793 Base-Backbone interact. energy: -1.360 local terms energy: -351.708861 where: bonds (distance) C4'-P energy: -70.818 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -100.208 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1058.961807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.961807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.033961 (E_RNA) where: Base-Base interactions energy: -725.619 where: short stacking energy: -310.990 Base-Backbone interact. energy: 4.723 local terms energy: -342.137534 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -71.077 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -89.342 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1028.637133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.637133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.755369 (E_RNA) where: Base-Base interactions energy: -717.367 where: short stacking energy: -302.911 Base-Backbone interact. energy: -1.825 local terms energy: -314.562743 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -964.670363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.670363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.844693 (E_RNA) where: Base-Base interactions energy: -646.997 where: short stacking energy: -276.559 Base-Backbone interact. energy: -0.111 local terms energy: -318.736584 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -74.139 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -84.793 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -932.198297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.198297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.752190 (E_RNA) where: Base-Base interactions energy: -629.721 where: short stacking energy: -253.361 Base-Backbone interact. energy: -1.934 local terms energy: -302.096813 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -65.110 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -80.020 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -875.141376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.141376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.210529 (E_RNA) where: Base-Base interactions energy: -582.346 where: short stacking energy: -238.073 Base-Backbone interact. energy: -0.029 local terms energy: -301.835767 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -72.479 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -77.644 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1316.840240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.840240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.103984 (E_RNA) where: Base-Base interactions energy: -913.603 where: short stacking energy: -393.553 Base-Backbone interact. energy: -2.551 local terms energy: -404.950577 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -70.088 flat angles C4'-P-C4' energy: -87.117 flat angles P-C4'-P energy: -58.360 tors. eta vs tors. theta energy: -119.750 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1272.530474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.530474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.285406 (E_RNA) where: Base-Base interactions energy: -864.034 where: short stacking energy: -357.437 Base-Backbone interact. energy: -1.306 local terms energy: -410.945234 where: bonds (distance) C4'-P energy: -83.880 bonds (distance) P-C4' energy: -71.361 flat angles C4'-P-C4' energy: -86.659 flat angles P-C4'-P energy: -57.572 tors. eta vs tors. theta energy: -111.474 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1200.302247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.302247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.350778 (E_RNA) where: Base-Base interactions energy: -821.885 where: short stacking energy: -372.425 Base-Backbone interact. energy: -0.506 local terms energy: -382.959657 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -87.454 flat angles P-C4'-P energy: -56.248 tors. eta vs tors. theta energy: -112.407 Dist. restrs. and SS energy: 5.049 (S_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: 304 Temperature: 1.050000 Total energy: -1184.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.677597 (E_RNA) where: Base-Base interactions energy: -810.647 where: short stacking energy: -340.662 Base-Backbone interact. energy: -1.391 local terms energy: -377.639231 where: bonds (distance) C4'-P energy: -71.080 bonds (distance) P-C4' energy: -75.539 flat angles C4'-P-C4' energy: -74.641 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -104.045 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1109.975038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.975038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.219429 (E_RNA) where: Base-Base interactions energy: -779.787 where: short stacking energy: -325.642 Base-Backbone interact. energy: -0.128 local terms energy: -334.304913 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -70.670 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -91.435 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1114.119539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.119539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.786576 (E_RNA) where: Base-Base interactions energy: -741.496 where: short stacking energy: -311.213 Base-Backbone interact. energy: -0.916 local terms energy: -375.374278 where: bonds (distance) C4'-P energy: -81.040 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -98.707 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1030.628151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.628151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.195641 (E_RNA) where: Base-Base interactions energy: -702.616 where: short stacking energy: -299.117 Base-Backbone interact. energy: -0.126 local terms energy: -331.453588 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -69.033 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -90.888 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -981.691757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.691757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.456152 (E_RNA) where: Base-Base interactions energy: -671.515 where: short stacking energy: -290.905 Base-Backbone interact. energy: -0.759 local terms energy: -311.182495 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -75.936 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -91.958 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -904.897905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.897905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.763307 (E_RNA) where: Base-Base interactions energy: -592.283 where: short stacking energy: -253.109 Base-Backbone interact. energy: -0.855 local terms energy: -316.625381 where: bonds (distance) C4'-P energy: -70.148 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -889.993302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.993302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.327708 (E_RNA) where: Base-Base interactions energy: -578.910 where: short stacking energy: -248.200 Base-Backbone interact. energy: -0.050 local terms energy: -319.367113 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1314.723050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.723050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.125479 (E_RNA) where: Base-Base interactions energy: -912.963 where: short stacking energy: -384.586 Base-Backbone interact. energy: -0.436 local terms energy: -405.726664 where: bonds (distance) C4'-P energy: -75.572 bonds (distance) P-C4' energy: -73.423 flat angles C4'-P-C4' energy: -82.844 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: -115.287 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1283.068341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.068341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.312651 (E_RNA) where: Base-Base interactions energy: -870.831 where: short stacking energy: -374.679 Base-Backbone interact. energy: -2.375 local terms energy: -414.106968 where: bonds (distance) C4'-P energy: -71.900 bonds (distance) P-C4' energy: -75.687 flat angles C4'-P-C4' energy: -88.121 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -119.931 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1233.089787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.089787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.012526 (E_RNA) where: Base-Base interactions energy: -828.214 where: short stacking energy: -378.257 Base-Backbone interact. energy: -0.297 local terms energy: -407.501141 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -82.275 flat angles C4'-P-C4' energy: -91.329 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -120.959 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1177.777214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.777214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.830924 (E_RNA) where: Base-Base interactions energy: -802.206 where: short stacking energy: -336.406 Base-Backbone interact. energy: 1.537 local terms energy: -381.161634 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -74.586 flat angles C4'-P-C4' energy: -80.452 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -105.920 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1138.044872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.044872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.665920 (E_RNA) where: Base-Base interactions energy: -798.953 where: short stacking energy: -342.679 Base-Backbone interact. energy: 0.065 local terms energy: -350.777793 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -67.410 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -99.872 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1087.947383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.947383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.469135 (E_RNA) where: Base-Base interactions energy: -749.820 where: short stacking energy: -310.227 Base-Backbone interact. energy: 2.356 local terms energy: -342.005948 where: bonds (distance) C4'-P energy: -69.879 bonds (distance) P-C4' energy: -68.637 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -85.401 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1030.728712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.728712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.836124 (E_RNA) where: Base-Base interactions energy: -694.427 where: short stacking energy: -313.244 Base-Backbone interact. energy: -0.561 local terms energy: -336.847987 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -68.100 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -87.007 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -999.678052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.678052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.030915 (E_RNA) where: Base-Base interactions energy: -662.957 where: short stacking energy: -300.867 Base-Backbone interact. energy: -2.240 local terms energy: -337.833414 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -55.140 tors. eta vs tors. theta energy: -85.958 Dist. restrs. and SS energy: 3.353 (S_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: 305 Temperature: 1.300000 Total energy: -906.957699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.957699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.120782 (E_RNA) where: Base-Base interactions energy: -592.155 where: short stacking energy: -250.027 Base-Backbone interact. energy: 3.017 local terms energy: -319.982597 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -74.936 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -76.116 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -909.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.712420 (E_RNA) where: Base-Base interactions energy: -612.984 where: short stacking energy: -256.888 Base-Backbone interact. energy: -1.009 local terms energy: -301.719302 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1327.917198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.917198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.988458 (E_RNA) where: Base-Base interactions energy: -895.827 where: short stacking energy: -378.427 Base-Backbone interact. energy: -1.674 local terms energy: -435.488002 where: bonds (distance) C4'-P energy: -85.959 bonds (distance) P-C4' energy: -82.500 flat angles C4'-P-C4' energy: -86.327 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -122.311 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1276.091454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.091454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.799888 (E_RNA) where: Base-Base interactions energy: -879.950 where: short stacking energy: -380.851 Base-Backbone interact. energy: -0.704 local terms energy: -406.145530 where: bonds (distance) C4'-P energy: -72.271 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -89.908 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -118.422 Dist. restrs. and SS energy: 10.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1226.793662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.793662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.762194 (E_RNA) where: Base-Base interactions energy: -835.912 where: short stacking energy: -380.350 Base-Backbone interact. energy: -0.202 local terms energy: -394.648116 where: bonds (distance) C4'-P energy: -75.905 bonds (distance) P-C4' energy: -73.303 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -113.859 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1168.907025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.907025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.176355 (E_RNA) where: Base-Base interactions energy: -791.146 where: short stacking energy: -335.364 Base-Backbone interact. energy: -0.283 local terms energy: -381.746405 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -86.640 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -115.024 Dist. restrs. and SS energy: 4.269 (S_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: 306 Temperature: 1.100000 Total energy: -1099.644177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.644177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.600186 (E_RNA) where: Base-Base interactions energy: -757.442 where: short stacking energy: -332.733 Base-Backbone interact. energy: -2.499 local terms energy: -342.659142 where: bonds (distance) C4'-P energy: -66.640 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -100.784 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1072.770445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.770445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.743884 (E_RNA) where: Base-Base interactions energy: -769.143 where: short stacking energy: -334.788 Base-Backbone interact. energy: 1.361 local terms energy: -314.961758 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -979.895071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.895071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.998094 (E_RNA) where: Base-Base interactions energy: -672.179 where: short stacking energy: -274.304 Base-Backbone interact. energy: -0.609 local terms energy: -308.210532 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -71.504 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -79.887 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -984.513504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.513504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.706910 (E_RNA) where: Base-Base interactions energy: -652.402 where: short stacking energy: -283.217 Base-Backbone interact. energy: 0.598 local terms energy: -334.902839 where: bonds (distance) C4'-P energy: -66.221 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -101.061 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -965.678059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.678059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.687941 (E_RNA) where: Base-Base interactions energy: -648.318 where: short stacking energy: -265.191 Base-Backbone interact. energy: -0.297 local terms energy: -319.072981 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -83.471 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -837.829168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.829168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.289326 (E_RNA) where: Base-Base interactions energy: -564.334 where: short stacking energy: -237.597 Base-Backbone interact. energy: -1.345 local terms energy: -276.610515 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1326.291614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.291614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.993127 (E_RNA) where: Base-Base interactions energy: -917.318 where: short stacking energy: -398.404 Base-Backbone interact. energy: -1.136 local terms energy: -410.538825 where: bonds (distance) C4'-P energy: -71.973 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -79.857 flat angles P-C4'-P energy: -66.594 tors. eta vs tors. theta energy: -115.395 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1293.291309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.291309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.154312 (E_RNA) where: Base-Base interactions energy: -885.162 where: short stacking energy: -380.886 Base-Backbone interact. energy: -1.265 local terms energy: -413.727145 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -84.724 flat angles P-C4'-P energy: -64.348 tors. eta vs tors. theta energy: -116.385 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1206.499285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.499285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.739869 (E_RNA) where: Base-Base interactions energy: -819.627 where: short stacking energy: -376.984 Base-Backbone interact. energy: -0.877 local terms energy: -389.234944 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -75.887 flat angles C4'-P-C4' energy: -82.151 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -114.555 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1155.763884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.763884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.757720 (E_RNA) where: Base-Base interactions energy: -788.331 where: short stacking energy: -322.351 Base-Backbone interact. energy: -0.780 local terms energy: -367.646292 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -73.506 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -61.850 tors. eta vs tors. theta energy: -96.970 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1123.258994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.910591 (E_RNA) where: Base-Base interactions energy: -748.743 where: short stacking energy: -322.559 Base-Backbone interact. energy: 0.313 local terms energy: -379.481358 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -78.485 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -97.035 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1089.574833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.574833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.138162 (E_RNA) where: Base-Base interactions energy: -752.633 where: short stacking energy: -313.871 Base-Backbone interact. energy: -1.357 local terms energy: -341.147788 where: bonds (distance) C4'-P energy: -64.886 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -85.819 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1019.281867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.281867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.102334 (E_RNA) where: Base-Base interactions energy: -706.015 where: short stacking energy: -298.624 Base-Backbone interact. energy: -1.017 local terms energy: -316.069642 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -73.821 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1007.310093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.310093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.471385 (E_RNA) where: Base-Base interactions energy: -689.293 where: short stacking energy: -298.839 Base-Backbone interact. energy: -0.897 local terms energy: -318.280513 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -88.862 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -913.108045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.108045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.673778 (E_RNA) where: Base-Base interactions energy: -622.456 where: short stacking energy: -241.623 Base-Backbone interact. energy: -0.455 local terms energy: -298.763289 where: bonds (distance) C4'-P energy: -69.709 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -877.057144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.057144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.337872 (E_RNA) where: Base-Base interactions energy: -592.457 where: short stacking energy: -246.115 Base-Backbone interact. energy: 2.391 local terms energy: -290.271756 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1313.457146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.457146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.509685 (E_RNA) where: Base-Base interactions energy: -894.382 where: short stacking energy: -381.763 Base-Backbone interact. energy: -2.596 local terms energy: -420.532037 where: bonds (distance) C4'-P energy: -73.165 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -84.401 flat angles P-C4'-P energy: -66.506 tors. eta vs tors. theta energy: -123.866 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1282.162241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.162241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.006919 (E_RNA) where: Base-Base interactions energy: -880.547 where: short stacking energy: -372.361 Base-Backbone interact. energy: -1.511 local terms energy: -405.949061 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -76.775 flat angles C4'-P-C4' energy: -86.198 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: -110.538 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1189.785966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.785966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.691181 (E_RNA) where: Base-Base interactions energy: -819.760 where: short stacking energy: -365.116 Base-Backbone interact. energy: -1.401 local terms energy: -372.530236 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -111.021 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1128.469483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.469483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.239484 (E_RNA) where: Base-Base interactions energy: -785.718 where: short stacking energy: -342.057 Base-Backbone interact. energy: -1.069 local terms energy: -344.452715 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -72.335 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1158.567602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.567602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.877679 (E_RNA) where: Base-Base interactions energy: -799.958 where: short stacking energy: -359.902 Base-Backbone interact. energy: -0.352 local terms energy: -364.567851 where: bonds (distance) C4'-P energy: -67.276 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -75.914 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -111.289 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1106.257255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.257255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.989480 (E_RNA) where: Base-Base interactions energy: -764.723 where: short stacking energy: -329.871 Base-Backbone interact. energy: -0.972 local terms energy: -344.294805 where: bonds (distance) C4'-P energy: -69.426 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -79.473 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -101.396 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -971.390124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.390124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.579698 (E_RNA) where: Base-Base interactions energy: -661.505 where: short stacking energy: -277.929 Base-Backbone interact. energy: 0.010 local terms energy: -314.085066 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -85.640 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -950.931478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.931478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.697771 (E_RNA) where: Base-Base interactions energy: -629.594 where: short stacking energy: -271.751 Base-Backbone interact. energy: -0.793 local terms energy: -322.310869 where: bonds (distance) C4'-P energy: -73.317 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -959.652834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.652834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.660530 (E_RNA) where: Base-Base interactions energy: -649.698 where: short stacking energy: -270.830 Base-Backbone interact. energy: -0.794 local terms energy: -316.169473 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -84.600 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -859.903404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.903404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.555737 (E_RNA) where: Base-Base interactions energy: -573.369 where: short stacking energy: -237.107 Base-Backbone interact. energy: -0.837 local terms energy: -288.350317 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -74.605 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1320.008121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.008121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.720984 (E_RNA) where: Base-Base interactions energy: -906.036 where: short stacking energy: -380.858 Base-Backbone interact. energy: -0.645 local terms energy: -417.040116 where: bonds (distance) C4'-P energy: -76.240 bonds (distance) P-C4' energy: -85.468 flat angles C4'-P-C4' energy: -76.700 flat angles P-C4'-P energy: -60.171 tors. eta vs tors. theta energy: -118.460 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1298.460562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.460562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.470933 (E_RNA) where: Base-Base interactions energy: -903.000 where: short stacking energy: -378.661 Base-Backbone interact. energy: -1.080 local terms energy: -402.390852 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -78.583 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -63.902 tors. eta vs tors. theta energy: -113.973 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1209.041643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.041643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.952339 (E_RNA) where: Base-Base interactions energy: -811.871 where: short stacking energy: -350.484 Base-Backbone interact. energy: 0.568 local terms energy: -401.649320 where: bonds (distance) C4'-P energy: -68.105 bonds (distance) P-C4' energy: -80.343 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -61.624 tors. eta vs tors. theta energy: -105.609 Dist. restrs. and SS energy: 3.911 (S_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: 309 Temperature: 1.050000 Total energy: -1142.883173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.883173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.873497 (E_RNA) where: Base-Base interactions energy: -781.888 where: short stacking energy: -327.440 Base-Backbone interact. energy: -1.184 local terms energy: -366.800850 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -87.326 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -98.122 Dist. restrs. and SS energy: 6.990 (S_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: 309 Temperature: 1.100000 Total energy: -1143.853036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.853036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.935075 (E_RNA) where: Base-Base interactions energy: -790.661 where: short stacking energy: -344.268 Base-Backbone interact. energy: -2.081 local terms energy: -355.193096 where: bonds (distance) C4'-P energy: -67.962 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -101.820 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1106.080810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.080810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.612481 (E_RNA) where: Base-Base interactions energy: -755.617 where: short stacking energy: -319.752 Base-Backbone interact. energy: -1.653 local terms energy: -352.342888 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -91.511 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1017.177078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.177078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.352945 (E_RNA) where: Base-Base interactions energy: -686.025 where: short stacking energy: -286.689 Base-Backbone interact. energy: -2.124 local terms energy: -336.204319 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -81.074 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -83.833 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -954.030627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.030627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.140052 (E_RNA) where: Base-Base interactions energy: -641.027 where: short stacking energy: -257.875 Base-Backbone interact. energy: 3.838 local terms energy: -321.951058 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -70.836 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -920.404274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.404274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.004897 (E_RNA) where: Base-Base interactions energy: -629.478 where: short stacking energy: -259.640 Base-Backbone interact. energy: -0.994 local terms energy: -293.532617 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -914.760467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.760467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.401311 (E_RNA) where: Base-Base interactions energy: -608.333 where: short stacking energy: -239.397 Base-Backbone interact. energy: 2.433 local terms energy: -312.501055 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1324.978107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.978107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.604394 (E_RNA) where: Base-Base interactions energy: -909.553 where: short stacking energy: -393.790 Base-Backbone interact. energy: -1.166 local terms energy: -423.885584 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -69.873 flat angles C4'-P-C4' energy: -94.825 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -122.817 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1296.321354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.321354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.509650 (E_RNA) where: Base-Base interactions energy: -897.246 where: short stacking energy: -385.733 Base-Backbone interact. energy: 0.789 local terms energy: -404.052126 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -75.986 flat angles C4'-P-C4' energy: -76.333 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -121.001 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1191.167365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.167365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.809840 (E_RNA) where: Base-Base interactions energy: -805.987 where: short stacking energy: -361.070 Base-Backbone interact. energy: -0.535 local terms energy: -388.287077 where: bonds (distance) C4'-P energy: -72.601 bonds (distance) P-C4' energy: -66.943 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -60.320 tors. eta vs tors. theta energy: -112.218 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1172.014959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.014959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.460079 (E_RNA) where: Base-Base interactions energy: -794.174 where: short stacking energy: -339.987 Base-Backbone interact. energy: 0.745 local terms energy: -383.030916 where: bonds (distance) C4'-P energy: -78.524 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -81.610 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -100.160 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1137.030837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.030837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.822341 (E_RNA) where: Base-Base interactions energy: -761.314 where: short stacking energy: -351.398 Base-Backbone interact. energy: -1.118 local terms energy: -378.390290 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -79.550 flat angles C4'-P-C4' energy: -81.508 flat angles P-C4'-P energy: -45.119 tors. eta vs tors. theta energy: -112.283 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1088.418204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.418204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.383063 (E_RNA) where: Base-Base interactions energy: -744.989 where: short stacking energy: -320.452 Base-Backbone interact. energy: -1.682 local terms energy: -345.712620 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -79.082 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -90.767 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1030.122825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.122825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.560562 (E_RNA) where: Base-Base interactions energy: -707.841 where: short stacking energy: -288.283 Base-Backbone interact. energy: -0.222 local terms energy: -328.497785 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -57.890 tors. eta vs tors. theta energy: -88.734 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -981.324705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.324705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.505611 (E_RNA) where: Base-Base interactions energy: -655.321 where: short stacking energy: -288.743 Base-Backbone interact. energy: 1.840 local terms energy: -331.025016 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -86.062 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -914.198711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.198711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.589090 (E_RNA) where: Base-Base interactions energy: -630.031 where: short stacking energy: -273.255 Base-Backbone interact. energy: 0.701 local terms energy: -288.259084 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -81.164 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -888.629157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.629157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.824740 (E_RNA) where: Base-Base interactions energy: -606.798 where: short stacking energy: -254.953 Base-Backbone interact. energy: 0.826 local terms energy: -284.853130 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1323.442206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.442206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.122140 (E_RNA) where: Base-Base interactions energy: -919.607 where: short stacking energy: -393.396 Base-Backbone interact. energy: -2.967 local terms energy: -408.548474 where: bonds (distance) C4'-P energy: -79.349 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -54.484 tors. eta vs tors. theta energy: -125.858 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1270.971094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.971094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.337592 (E_RNA) where: Base-Base interactions energy: -879.856 where: short stacking energy: -389.944 Base-Backbone interact. energy: -0.630 local terms energy: -394.851546 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -77.330 flat angles C4'-P-C4' energy: -84.091 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -116.769 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1190.995871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.995871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.942488 (E_RNA) where: Base-Base interactions energy: -819.850 where: short stacking energy: -357.242 Base-Backbone interact. energy: -1.264 local terms energy: -373.828468 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -64.363 flat angles C4'-P-C4' energy: -87.327 flat angles P-C4'-P energy: -56.623 tors. eta vs tors. theta energy: -108.406 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1201.257489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.257489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.159368 (E_RNA) where: Base-Base interactions energy: -818.240 where: short stacking energy: -360.374 Base-Backbone interact. energy: -1.027 local terms energy: -385.892332 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -83.786 flat angles P-C4'-P energy: -61.587 tors. eta vs tors. theta energy: -104.642 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1122.795551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.795551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.021935 (E_RNA) where: Base-Base interactions energy: -753.663 where: short stacking energy: -318.572 Base-Backbone interact. energy: -0.432 local terms energy: -372.927747 where: bonds (distance) C4'-P energy: -72.860 bonds (distance) P-C4' energy: -68.052 flat angles C4'-P-C4' energy: -81.520 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -103.517 Dist. restrs. and SS energy: 4.226 (S_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: 311 Temperature: 1.150000 Total energy: -1091.119119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.119119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.866040 (E_RNA) where: Base-Base interactions energy: -724.545 where: short stacking energy: -316.893 Base-Backbone interact. energy: -1.037 local terms energy: -371.283533 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -77.679 flat angles C4'-P-C4' energy: -81.272 flat angles P-C4'-P energy: -49.977 tors. eta vs tors. theta energy: -99.410 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1055.996376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.996376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.490307 (E_RNA) where: Base-Base interactions energy: -742.026 where: short stacking energy: -318.326 Base-Backbone interact. energy: -0.947 local terms energy: -315.517022 where: bonds (distance) C4'-P energy: -61.537 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -100.229 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -973.578965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.578965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.711259 (E_RNA) where: Base-Base interactions energy: -654.259 where: short stacking energy: -274.066 Base-Backbone interact. energy: -1.305 local terms energy: -320.147279 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -86.536 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -906.123494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.123494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.232884 (E_RNA) where: Base-Base interactions energy: -632.455 where: short stacking energy: -276.497 Base-Backbone interact. energy: 5.347 local terms energy: -284.125684 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -85.211 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -880.417544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.417544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.029538 (E_RNA) where: Base-Base interactions energy: -610.987 where: short stacking energy: -262.854 Base-Backbone interact. energy: -0.944 local terms energy: -277.098321 where: bonds (distance) C4'-P energy: -65.107 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1322.956630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.956630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.478843 (E_RNA) where: Base-Base interactions energy: -926.316 where: short stacking energy: -402.585 Base-Backbone interact. energy: -1.768 local terms energy: -402.395145 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -87.502 flat angles P-C4'-P energy: -59.844 tors. eta vs tors. theta energy: -115.082 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1277.294393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.294393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.051349 (E_RNA) where: Base-Base interactions energy: -878.572 where: short stacking energy: -388.786 Base-Backbone interact. energy: -1.334 local terms energy: -400.145363 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -77.807 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -117.663 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1170.742743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.742743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.317958 (E_RNA) where: Base-Base interactions energy: -787.714 where: short stacking energy: -328.650 Base-Backbone interact. energy: -0.557 local terms energy: -386.046167 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -74.993 flat angles C4'-P-C4' energy: -83.245 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -105.302 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1199.590277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.590277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.559108 (E_RNA) where: Base-Base interactions energy: -823.273 where: short stacking energy: -360.873 Base-Backbone interact. energy: -1.156 local terms energy: -380.130233 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -80.581 flat angles P-C4'-P energy: -52.388 tors. eta vs tors. theta energy: -111.292 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1118.726169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.726169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.948494 (E_RNA) where: Base-Base interactions energy: -770.009 where: short stacking energy: -345.463 Base-Backbone interact. energy: -1.044 local terms energy: -351.895713 where: bonds (distance) C4'-P energy: -67.250 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -105.425 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1121.477133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.477133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.594176 (E_RNA) where: Base-Base interactions energy: -769.035 where: short stacking energy: -356.288 Base-Backbone interact. energy: 0.559 local terms energy: -360.118412 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -76.011 flat angles P-C4'-P energy: -57.098 tors. eta vs tors. theta energy: -116.214 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -997.273472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.273472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.134686 (E_RNA) where: Base-Base interactions energy: -667.457 where: short stacking energy: -270.094 Base-Backbone interact. energy: -2.686 local terms energy: -329.991489 where: bonds (distance) C4'-P energy: -62.771 bonds (distance) P-C4' energy: -70.529 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -53.422 tors. eta vs tors. theta energy: -82.755 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -998.283292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.283292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.594449 (E_RNA) where: Base-Base interactions energy: -695.324 where: short stacking energy: -283.051 Base-Backbone interact. energy: 4.757 local terms energy: -312.028037 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -75.648 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -964.406049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.406049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.094553 (E_RNA) where: Base-Base interactions energy: -649.751 where: short stacking energy: -268.087 Base-Backbone interact. energy: -0.859 local terms energy: -316.484766 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -84.500 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -879.807750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.807750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.053698 (E_RNA) where: Base-Base interactions energy: -597.809 where: short stacking energy: -244.882 Base-Backbone interact. energy: -0.757 local terms energy: -287.487811 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -74.061 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1326.708344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.708344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.209131 (E_RNA) where: Base-Base interactions energy: -917.262 where: short stacking energy: -393.016 Base-Backbone interact. energy: -2.366 local terms energy: -415.581547 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -77.768 flat angles C4'-P-C4' energy: -87.593 flat angles P-C4'-P energy: -64.600 tors. eta vs tors. theta energy: -117.649 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1280.593479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.593479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.008601 (E_RNA) where: Base-Base interactions energy: -875.629 where: short stacking energy: -396.836 Base-Backbone interact. energy: -0.509 local terms energy: -407.870750 where: bonds (distance) C4'-P energy: -76.211 bonds (distance) P-C4' energy: -73.112 flat angles C4'-P-C4' energy: -83.626 flat angles P-C4'-P energy: -58.829 tors. eta vs tors. theta energy: -116.094 Dist. restrs. and SS energy: 3.415 (S_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: 313 Temperature: 1.000000 Total energy: -1169.034035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.034035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.379449 (E_RNA) where: Base-Base interactions energy: -797.133 where: short stacking energy: -350.667 Base-Backbone interact. energy: 0.000 local terms energy: -375.246602 where: bonds (distance) C4'-P energy: -67.026 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -82.107 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -103.099 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1180.653417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.653417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.130921 (E_RNA) where: Base-Base interactions energy: -800.869 where: short stacking energy: -339.393 Base-Backbone interact. energy: 0.527 local terms energy: -383.788959 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -74.508 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -104.640 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1119.347388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.347388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.001538 (E_RNA) where: Base-Base interactions energy: -747.587 where: short stacking energy: -338.435 Base-Backbone interact. energy: 0.394 local terms energy: -374.809224 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -79.255 flat angles P-C4'-P energy: -50.950 tors. eta vs tors. theta energy: -110.971 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1100.363820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.363820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.140973 (E_RNA) where: Base-Base interactions energy: -752.392 where: short stacking energy: -331.763 Base-Backbone interact. energy: 0.502 local terms energy: -351.251208 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -81.714 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -102.613 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1046.275265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.275265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.969247 (E_RNA) where: Base-Base interactions energy: -709.818 where: short stacking energy: -325.219 Base-Backbone interact. energy: 0.513 local terms energy: -338.663712 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -94.146 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -965.509345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.509345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.312624 (E_RNA) where: Base-Base interactions energy: -663.869 where: short stacking energy: -272.898 Base-Backbone interact. energy: 0.692 local terms energy: -309.135227 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -52.971 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -933.412091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.412091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.929220 (E_RNA) where: Base-Base interactions energy: -625.919 where: short stacking energy: -273.691 Base-Backbone interact. energy: -0.696 local terms energy: -308.314776 where: bonds (distance) C4'-P energy: -74.460 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -844.819021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.819021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.863907 (E_RNA) where: Base-Base interactions energy: -584.158 where: short stacking energy: -232.202 Base-Backbone interact. energy: 1.862 local terms energy: -266.567772 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1295.289504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.289504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.566228 (E_RNA) where: Base-Base interactions energy: -897.285 where: short stacking energy: -384.102 Base-Backbone interact. energy: 5.815 local terms energy: -408.096119 where: bonds (distance) C4'-P energy: -75.433 bonds (distance) P-C4' energy: -81.331 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -55.774 tors. eta vs tors. theta energy: -118.840 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1292.329684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.329684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.381794 (E_RNA) where: Base-Base interactions energy: -900.197 where: short stacking energy: -382.231 Base-Backbone interact. energy: -1.044 local terms energy: -398.140979 where: bonds (distance) C4'-P energy: -62.030 bonds (distance) P-C4' energy: -74.384 flat angles C4'-P-C4' energy: -82.804 flat angles P-C4'-P energy: -66.617 tors. eta vs tors. theta energy: -112.305 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1173.018442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.018442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.246616 (E_RNA) where: Base-Base interactions energy: -812.428 where: short stacking energy: -356.757 Base-Backbone interact. energy: 0.346 local terms energy: -372.164257 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -71.015 flat angles C4'-P-C4' energy: -82.055 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -100.798 Dist. restrs. and SS energy: 11.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1171.719437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.719437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.322995 (E_RNA) where: Base-Base interactions energy: -793.364 where: short stacking energy: -326.989 Base-Backbone interact. energy: -2.611 local terms energy: -381.348493 where: bonds (distance) C4'-P energy: -68.902 bonds (distance) P-C4' energy: -69.429 flat angles C4'-P-C4' energy: -85.070 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -98.784 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1154.628381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.628381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.294227 (E_RNA) where: Base-Base interactions energy: -796.009 where: short stacking energy: -364.397 Base-Backbone interact. energy: -1.052 local terms energy: -362.233547 where: bonds (distance) C4'-P energy: -68.785 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -73.142 flat angles P-C4'-P energy: -46.980 tors. eta vs tors. theta energy: -110.093 Dist. restrs. and SS energy: 4.666 (S_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: 314 Temperature: 1.150000 Total energy: -1078.709620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.709620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.053875 (E_RNA) where: Base-Base interactions energy: -733.894 where: short stacking energy: -317.745 Base-Backbone interact. energy: -0.598 local terms energy: -347.562339 where: bonds (distance) C4'-P energy: -67.716 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -95.157 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1009.224887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.224887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.758143 (E_RNA) where: Base-Base interactions energy: -684.197 where: short stacking energy: -294.686 Base-Backbone interact. energy: 0.189 local terms energy: -327.749934 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -71.344 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -83.937 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -971.714069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.714069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.300074 (E_RNA) where: Base-Base interactions energy: -659.443 where: short stacking energy: -285.185 Base-Backbone interact. energy: 3.799 local terms energy: -321.656511 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -78.389 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -911.279564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.279564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.004398 (E_RNA) where: Base-Base interactions energy: -631.333 where: short stacking energy: -259.239 Base-Backbone interact. energy: 2.263 local terms energy: -284.934561 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -888.616623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.616623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.249982 (E_RNA) where: Base-Base interactions energy: -597.885 where: short stacking energy: -244.878 Base-Backbone interact. energy: -2.435 local terms energy: -289.929703 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1299.496975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.496975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.101900 (E_RNA) where: Base-Base interactions energy: -886.690 where: short stacking energy: -377.191 Base-Backbone interact. energy: -0.264 local terms energy: -416.148241 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -83.768 flat angles C4'-P-C4' energy: -86.983 flat angles P-C4'-P energy: -59.239 tors. eta vs tors. theta energy: -121.450 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1264.312510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.312510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.659953 (E_RNA) where: Base-Base interactions energy: -884.501 where: short stacking energy: -365.066 Base-Backbone interact. energy: 2.799 local terms energy: -389.957532 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -72.591 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -105.820 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1173.419722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.419722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.640744 (E_RNA) where: Base-Base interactions energy: -801.005 where: short stacking energy: -347.475 Base-Backbone interact. energy: -1.282 local terms energy: -376.354061 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -76.256 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -104.090 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1177.449430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.449430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.387130 (E_RNA) where: Base-Base interactions energy: -794.273 where: short stacking energy: -344.672 Base-Backbone interact. energy: -2.697 local terms energy: -385.417592 where: bonds (distance) C4'-P energy: -71.139 bonds (distance) P-C4' energy: -75.976 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -110.655 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1138.693557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.693557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.460348 (E_RNA) where: Base-Base interactions energy: -779.665 where: short stacking energy: -337.777 Base-Backbone interact. energy: -2.658 local terms energy: -366.136909 where: bonds (distance) C4'-P energy: -66.763 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -72.498 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -107.108 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1076.138281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.138281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.402834 (E_RNA) where: Base-Base interactions energy: -732.168 where: short stacking energy: -316.385 Base-Backbone interact. energy: -0.290 local terms energy: -347.945050 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -94.532 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1013.120640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.120640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.315163 (E_RNA) where: Base-Base interactions energy: -687.180 where: short stacking energy: -310.876 Base-Backbone interact. energy: -0.146 local terms energy: -329.988400 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -970.544164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.544164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.707601 (E_RNA) where: Base-Base interactions energy: -665.012 where: short stacking energy: -298.221 Base-Backbone interact. energy: 1.203 local terms energy: -313.897821 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -83.303 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -885.825999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.825999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.751547 (E_RNA) where: Base-Base interactions energy: -632.550 where: short stacking energy: -250.981 Base-Backbone interact. energy: -0.645 local terms energy: -255.556127 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -872.657316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.657316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.003652 (E_RNA) where: Base-Base interactions energy: -592.420 where: short stacking energy: -241.310 Base-Backbone interact. energy: -1.739 local terms energy: -282.844204 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1291.934923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.934923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.914389 (E_RNA) where: Base-Base interactions energy: -883.896 where: short stacking energy: -398.723 Base-Backbone interact. energy: -0.903 local terms energy: -410.115565 where: bonds (distance) C4'-P energy: -66.958 bonds (distance) P-C4' energy: -79.688 flat angles C4'-P-C4' energy: -88.283 flat angles P-C4'-P energy: -55.722 tors. eta vs tors. theta energy: -119.466 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1271.769764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.769764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.871638 (E_RNA) where: Base-Base interactions energy: -890.179 where: short stacking energy: -387.072 Base-Backbone interact. energy: -1.595 local terms energy: -387.097687 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -77.021 flat angles C4'-P-C4' energy: -85.814 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -112.497 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1177.985387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.985387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.140988 (E_RNA) where: Base-Base interactions energy: -796.679 where: short stacking energy: -365.656 Base-Backbone interact. energy: -1.965 local terms energy: -384.497100 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -84.810 flat angles P-C4'-P energy: -58.006 tors. eta vs tors. theta energy: -114.307 Dist. restrs. and SS energy: 5.156 (S_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: 316 Temperature: 1.050000 Total energy: -1158.630444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.630444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.714982 (E_RNA) where: Base-Base interactions energy: -805.112 where: short stacking energy: -354.791 Base-Backbone interact. energy: 4.280 local terms energy: -365.882698 where: bonds (distance) C4'-P energy: -62.211 bonds (distance) P-C4' energy: -73.253 flat angles C4'-P-C4' energy: -66.871 flat angles P-C4'-P energy: -57.189 tors. eta vs tors. theta energy: -106.359 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1164.436880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.436880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.019754 (E_RNA) where: Base-Base interactions energy: -802.991 where: short stacking energy: -330.295 Base-Backbone interact. energy: 2.800 local terms energy: -371.828819 where: bonds (distance) C4'-P energy: -65.698 bonds (distance) P-C4' energy: -67.940 flat angles C4'-P-C4' energy: -82.671 flat angles P-C4'-P energy: -54.528 tors. eta vs tors. theta energy: -100.992 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1106.185027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.185027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.124073 (E_RNA) where: Base-Base interactions energy: -768.975 where: short stacking energy: -332.118 Base-Backbone interact. energy: -1.210 local terms energy: -340.939626 where: bonds (distance) C4'-P energy: -63.537 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -89.210 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -996.877005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.877005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.122553 (E_RNA) where: Base-Base interactions energy: -678.375 where: short stacking energy: -292.167 Base-Backbone interact. energy: -0.843 local terms energy: -324.904491 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -87.127 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -958.407347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.407347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.099779 (E_RNA) where: Base-Base interactions energy: -638.075 where: short stacking energy: -268.108 Base-Backbone interact. energy: -1.051 local terms energy: -326.973643 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -81.594 Dist. restrs. and SS energy: 7.692 (S_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: 316 Temperature: 1.300000 Total energy: -879.413725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.413725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.834257 (E_RNA) where: Base-Base interactions energy: -604.433 where: short stacking energy: -260.365 Base-Backbone interact. energy: -0.621 local terms energy: -280.780517 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -904.660421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.660421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.658335 (E_RNA) where: Base-Base interactions energy: -618.017 where: short stacking energy: -253.194 Base-Backbone interact. energy: -1.447 local terms energy: -287.194390 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1291.777018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.777018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.424118 (E_RNA) where: Base-Base interactions energy: -872.872 where: short stacking energy: -390.981 Base-Backbone interact. energy: -0.847 local terms energy: -421.705426 where: bonds (distance) C4'-P energy: -79.492 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -88.953 flat angles P-C4'-P energy: -62.038 tors. eta vs tors. theta energy: -116.818 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1290.763929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.763929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.489372 (E_RNA) where: Base-Base interactions energy: -886.613 where: short stacking energy: -386.991 Base-Backbone interact. energy: -0.262 local terms energy: -410.614249 where: bonds (distance) C4'-P energy: -79.622 bonds (distance) P-C4' energy: -70.413 flat angles C4'-P-C4' energy: -78.843 flat angles P-C4'-P energy: -66.461 tors. eta vs tors. theta energy: -115.275 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1192.636816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.636816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.363094 (E_RNA) where: Base-Base interactions energy: -810.323 where: short stacking energy: -364.979 Base-Backbone interact. energy: -2.903 local terms energy: -389.137156 where: bonds (distance) C4'-P energy: -68.602 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -83.704 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -114.001 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1178.666283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.666283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.545789 (E_RNA) where: Base-Base interactions energy: -822.336 where: short stacking energy: -359.175 Base-Backbone interact. energy: -2.183 local terms energy: -362.026401 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -80.566 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -108.142 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1134.807679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.807679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.986710 (E_RNA) where: Base-Base interactions energy: -787.783 where: short stacking energy: -335.985 Base-Backbone interact. energy: 0.040 local terms energy: -354.243725 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -76.127 flat angles P-C4'-P energy: -55.262 tors. eta vs tors. theta energy: -97.564 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1104.780369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.780369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.655637 (E_RNA) where: Base-Base interactions energy: -767.596 where: short stacking energy: -327.837 Base-Backbone interact. energy: -0.655 local terms energy: -341.404255 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -79.058 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -93.788 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1040.092981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.092981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.354055 (E_RNA) where: Base-Base interactions energy: -707.004 where: short stacking energy: -297.082 Base-Backbone interact. energy: -0.089 local terms energy: -341.260881 where: bonds (distance) C4'-P energy: -65.226 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -73.266 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -96.454 Dist. restrs. and SS energy: 8.261 (S_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: 317 Temperature: 1.250000 Total energy: -967.418900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.418900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.704556 (E_RNA) where: Base-Base interactions energy: -664.523 where: short stacking energy: -277.523 Base-Backbone interact. energy: -1.489 local terms energy: -304.692720 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -920.631208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.631208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.572991 (E_RNA) where: Base-Base interactions energy: -645.061 where: short stacking energy: -270.067 Base-Backbone interact. energy: 0.469 local terms energy: -277.980758 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -74.782 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -912.791219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.791219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.268874 (E_RNA) where: Base-Base interactions energy: -611.182 where: short stacking energy: -246.544 Base-Backbone interact. energy: -1.858 local terms energy: -303.228992 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -51.543 tors. eta vs tors. theta energy: -76.223 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1316.901109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.901109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.766172 (E_RNA) where: Base-Base interactions energy: -893.131 where: short stacking energy: -415.097 Base-Backbone interact. energy: 0.259 local terms energy: -428.893954 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -77.795 flat angles C4'-P-C4' energy: -95.185 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -125.901 Dist. restrs. and SS energy: 4.865 (S_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: 318 Temperature: 0.950000 Total energy: -1263.736404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.736404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.317899 (E_RNA) where: Base-Base interactions energy: -889.768 where: short stacking energy: -381.996 Base-Backbone interact. energy: 4.009 local terms energy: -384.559132 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -71.994 flat angles C4'-P-C4' energy: -82.427 flat angles P-C4'-P energy: -55.084 tors. eta vs tors. theta energy: -111.249 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1147.910905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.910905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.675354 (E_RNA) where: Base-Base interactions energy: -798.109 where: short stacking energy: -345.899 Base-Backbone interact. energy: -0.834 local terms energy: -351.732029 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -95.977 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1180.624078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.624078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.792950 (E_RNA) where: Base-Base interactions energy: -812.883 where: short stacking energy: -358.494 Base-Backbone interact. energy: -1.790 local terms energy: -375.119427 where: bonds (distance) C4'-P energy: -66.790 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -83.601 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -112.705 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1145.904098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.904098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.962734 (E_RNA) where: Base-Base interactions energy: -805.597 where: short stacking energy: -341.139 Base-Backbone interact. energy: 3.061 local terms energy: -350.426851 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -66.126 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -55.097 tors. eta vs tors. theta energy: -92.699 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1124.788240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.788240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.022154 (E_RNA) where: Base-Base interactions energy: -774.274 where: short stacking energy: -306.962 Base-Backbone interact. energy: 2.037 local terms energy: -359.785175 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -77.244 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1033.971671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.971671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.606442 (E_RNA) where: Base-Base interactions energy: -692.239 where: short stacking energy: -285.676 Base-Backbone interact. energy: -0.563 local terms energy: -345.803899 where: bonds (distance) C4'-P energy: -73.968 bonds (distance) P-C4' energy: -70.649 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -86.507 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -993.680623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.680623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.200637 (E_RNA) where: Base-Base interactions energy: -672.164 where: short stacking energy: -263.760 Base-Backbone interact. energy: -1.324 local terms energy: -321.712931 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -84.126 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -911.554507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.554507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.728532 (E_RNA) where: Base-Base interactions energy: -614.850 where: short stacking energy: -228.877 Base-Backbone interact. energy: -0.700 local terms energy: -299.177870 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -903.273725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.273725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.871667 (E_RNA) where: Base-Base interactions energy: -611.311 where: short stacking energy: -249.485 Base-Backbone interact. energy: 0.931 local terms energy: -295.492298 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -69.619 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1315.792286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.792286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.169811 (E_RNA) where: Base-Base interactions energy: -897.855 where: short stacking energy: -376.117 Base-Backbone interact. energy: 0.250 local terms energy: -421.564145 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -78.028 flat angles C4'-P-C4' energy: -85.956 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -122.480 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1243.778944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.778944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.746300 (E_RNA) where: Base-Base interactions energy: -852.552 where: short stacking energy: -353.691 Base-Backbone interact. energy: 4.582 local terms energy: -403.776341 where: bonds (distance) C4'-P energy: -69.771 bonds (distance) P-C4' energy: -74.078 flat angles C4'-P-C4' energy: -90.590 flat angles P-C4'-P energy: -55.626 tors. eta vs tors. theta energy: -113.711 Dist. restrs. and SS energy: 7.967 (S_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: 319 Temperature: 1.000000 Total energy: -1206.013724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.013724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.950340 (E_RNA) where: Base-Base interactions energy: -806.482 where: short stacking energy: -364.182 Base-Backbone interact. energy: -0.742 local terms energy: -402.725814 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -76.590 flat angles C4'-P-C4' energy: -83.667 flat angles P-C4'-P energy: -58.378 tors. eta vs tors. theta energy: -112.156 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1190.615811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.615811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.737076 (E_RNA) where: Base-Base interactions energy: -794.524 where: short stacking energy: -361.910 Base-Backbone interact. energy: -3.340 local terms energy: -395.873767 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -82.628 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -58.787 tors. eta vs tors. theta energy: -114.187 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1144.423747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.423747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.440248 (E_RNA) where: Base-Base interactions energy: -799.823 where: short stacking energy: -340.921 Base-Backbone interact. energy: 0.314 local terms energy: -353.931283 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -57.019 tors. eta vs tors. theta energy: -101.067 Dist. restrs. and SS energy: 9.017 (S_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: 319 Temperature: 1.150000 Total energy: -1078.549947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.549947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.076237 (E_RNA) where: Base-Base interactions energy: -739.669 where: short stacking energy: -299.041 Base-Backbone interact. energy: 2.334 local terms energy: -348.740930 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -56.194 tors. eta vs tors. theta energy: -102.285 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1081.598470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.598470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.451788 (E_RNA) where: Base-Base interactions energy: -747.278 where: short stacking energy: -327.551 Base-Backbone interact. energy: -0.497 local terms energy: -344.676925 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -73.536 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -99.319 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -971.934010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.934010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.280996 (E_RNA) where: Base-Base interactions energy: -667.313 where: short stacking energy: -276.132 Base-Backbone interact. energy: -1.095 local terms energy: -312.873596 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -941.691358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.691358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.208974 (E_RNA) where: Base-Base interactions energy: -648.039 where: short stacking energy: -269.140 Base-Backbone interact. energy: -1.528 local terms energy: -293.642168 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -954.722358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.722358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.860205 (E_RNA) where: Base-Base interactions energy: -657.192 where: short stacking energy: -247.640 Base-Backbone interact. energy: 1.125 local terms energy: -301.792795 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -65.859 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1324.207602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.207602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.953522 (E_RNA) where: Base-Base interactions energy: -914.719 where: short stacking energy: -410.372 Base-Backbone interact. energy: 0.143 local terms energy: -413.377036 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -84.041 flat angles P-C4'-P energy: -67.364 tors. eta vs tors. theta energy: -118.559 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1268.283948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.283948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.729864 (E_RNA) where: Base-Base interactions energy: -871.791 where: short stacking energy: -386.230 Base-Backbone interact. energy: 1.507 local terms energy: -405.445421 where: bonds (distance) C4'-P energy: -77.066 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -84.965 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -118.419 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1190.626800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.626800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.194102 (E_RNA) where: Base-Base interactions energy: -819.549 where: short stacking energy: -340.837 Base-Backbone interact. energy: -0.290 local terms energy: -374.354978 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -79.271 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -102.000 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1209.673432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.673432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.497063 (E_RNA) where: Base-Base interactions energy: -823.605 where: short stacking energy: -368.704 Base-Backbone interact. energy: -1.266 local terms energy: -389.625873 where: bonds (distance) C4'-P energy: -72.106 bonds (distance) P-C4' energy: -72.594 flat angles C4'-P-C4' energy: -73.701 flat angles P-C4'-P energy: -58.604 tors. eta vs tors. theta energy: -112.619 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1131.708872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.708872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.898714 (E_RNA) where: Base-Base interactions energy: -792.641 where: short stacking energy: -313.905 Base-Backbone interact. energy: -1.286 local terms energy: -346.971520 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -80.431 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -89.588 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1088.075877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.075877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.080134 (E_RNA) where: Base-Base interactions energy: -764.972 where: short stacking energy: -323.455 Base-Backbone interact. energy: -0.096 local terms energy: -326.012090 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -96.179 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1067.399640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.399640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.581661 (E_RNA) where: Base-Base interactions energy: -721.877 where: short stacking energy: -302.548 Base-Backbone interact. energy: -1.203 local terms energy: -352.501704 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -50.430 tors. eta vs tors. theta energy: -89.995 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1009.027998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.027998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.218264 (E_RNA) where: Base-Base interactions energy: -690.912 where: short stacking energy: -304.294 Base-Backbone interact. energy: 1.263 local terms energy: -320.569446 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -69.883 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -939.993913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.993913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.363309 (E_RNA) where: Base-Base interactions energy: -628.798 where: short stacking energy: -263.303 Base-Backbone interact. energy: -1.101 local terms energy: -315.464221 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -65.020 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -895.670961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.670961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.373016 (E_RNA) where: Base-Base interactions energy: -595.836 where: short stacking energy: -253.433 Base-Backbone interact. energy: 0.863 local terms energy: -306.400208 where: bonds (distance) C4'-P energy: -59.051 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -77.279 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -80.065 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1306.731055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.731055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.405770 (E_RNA) where: Base-Base interactions energy: -891.136 where: short stacking energy: -382.072 Base-Backbone interact. energy: -1.971 local terms energy: -417.299667 where: bonds (distance) C4'-P energy: -66.215 bonds (distance) P-C4' energy: -80.183 flat angles C4'-P-C4' energy: -89.744 flat angles P-C4'-P energy: -66.904 tors. eta vs tors. theta energy: -114.254 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1306.356327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.356327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.990483 (E_RNA) where: Base-Base interactions energy: -899.979 where: short stacking energy: -392.564 Base-Backbone interact. energy: 0.044 local terms energy: -414.055523 where: bonds (distance) C4'-P energy: -79.556 bonds (distance) P-C4' energy: -71.560 flat angles C4'-P-C4' energy: -79.723 flat angles P-C4'-P energy: -65.073 tors. eta vs tors. theta energy: -118.143 Dist. restrs. and SS energy: 7.634 (S_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: 321 Temperature: 1.000000 Total energy: -1192.394613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.394613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.655139 (E_RNA) where: Base-Base interactions energy: -816.423 where: short stacking energy: -361.325 Base-Backbone interact. energy: -1.533 local terms energy: -378.699299 where: bonds (distance) C4'-P energy: -72.718 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -85.664 flat angles P-C4'-P energy: -55.605 tors. eta vs tors. theta energy: -109.757 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1182.318112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.318112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.447136 (E_RNA) where: Base-Base interactions energy: -809.772 where: short stacking energy: -358.680 Base-Backbone interact. energy: -0.951 local terms energy: -376.723926 where: bonds (distance) C4'-P energy: -67.002 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -81.722 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -106.196 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1137.791436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.791436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.207089 (E_RNA) where: Base-Base interactions energy: -789.758 where: short stacking energy: -339.198 Base-Backbone interact. energy: -2.440 local terms energy: -357.009269 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -75.551 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -94.460 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1087.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.482211 (E_RNA) where: Base-Base interactions energy: -731.072 where: short stacking energy: -332.097 Base-Backbone interact. energy: -0.465 local terms energy: -359.945688 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -70.825 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -104.485 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1046.308100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.308100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.138326 (E_RNA) where: Base-Base interactions energy: -716.554 where: short stacking energy: -308.845 Base-Backbone interact. energy: 1.378 local terms energy: -336.962824 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -91.957 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -996.741095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.741095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.032814 (E_RNA) where: Base-Base interactions energy: -678.716 where: short stacking energy: -297.352 Base-Backbone interact. energy: -2.443 local terms energy: -316.872943 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -77.901 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -85.010 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -924.359130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.359130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.370467 (E_RNA) where: Base-Base interactions energy: -622.304 where: short stacking energy: -257.050 Base-Backbone interact. energy: -0.442 local terms energy: -304.624951 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -885.451924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.451924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.132180 (E_RNA) where: Base-Base interactions energy: -582.058 where: short stacking energy: -251.605 Base-Backbone interact. energy: -0.975 local terms energy: -308.099170 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -62.541 flat angles C4'-P-C4' energy: -73.331 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1298.311674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.311674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.817362 (E_RNA) where: Base-Base interactions energy: -895.537 where: short stacking energy: -392.977 Base-Backbone interact. energy: -0.962 local terms energy: -409.318095 where: bonds (distance) C4'-P energy: -65.912 bonds (distance) P-C4' energy: -75.622 flat angles C4'-P-C4' energy: -83.202 flat angles P-C4'-P energy: -63.049 tors. eta vs tors. theta energy: -121.533 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1277.126242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.126242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.278962 (E_RNA) where: Base-Base interactions energy: -868.555 where: short stacking energy: -380.733 Base-Backbone interact. energy: -0.009 local terms energy: -413.715322 where: bonds (distance) C4'-P energy: -80.616 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -83.331 flat angles P-C4'-P energy: -58.659 tors. eta vs tors. theta energy: -116.004 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1221.191194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.191194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.053785 (E_RNA) where: Base-Base interactions energy: -835.277 where: short stacking energy: -350.012 Base-Backbone interact. energy: -0.779 local terms energy: -389.997842 where: bonds (distance) C4'-P energy: -74.473 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -84.957 flat angles P-C4'-P energy: -59.255 tors. eta vs tors. theta energy: -106.782 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1187.951679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.951679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.023695 (E_RNA) where: Base-Base interactions energy: -798.488 where: short stacking energy: -363.056 Base-Backbone interact. energy: -0.947 local terms energy: -392.588664 where: bonds (distance) C4'-P energy: -68.867 bonds (distance) P-C4' energy: -75.530 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -120.493 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1106.955392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.955392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.380453 (E_RNA) where: Base-Base interactions energy: -755.382 where: short stacking energy: -314.101 Base-Backbone interact. energy: -0.240 local terms energy: -362.758670 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -83.878 flat angles C4'-P-C4' energy: -68.797 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -93.990 Dist. restrs. and SS energy: 11.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1052.488569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.488569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.109980 (E_RNA) where: Base-Base interactions energy: -720.374 where: short stacking energy: -332.958 Base-Backbone interact. energy: -0.829 local terms energy: -335.907571 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -90.839 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -992.822136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.822136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.363287 (E_RNA) where: Base-Base interactions energy: -664.814 where: short stacking energy: -295.648 Base-Backbone interact. energy: 0.166 local terms energy: -331.715169 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -70.740 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -100.518 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1043.000529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.000529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.585202 (E_RNA) where: Base-Base interactions energy: -724.421 where: short stacking energy: -306.312 Base-Backbone interact. energy: -1.100 local terms energy: -322.063639 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -93.542 Dist. restrs. and SS energy: 4.585 (S_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: 322 Temperature: 1.300000 Total energy: -927.101636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.101636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.895377 (E_RNA) where: Base-Base interactions energy: -631.301 where: short stacking energy: -275.312 Base-Backbone interact. energy: -2.129 local terms energy: -297.465233 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -85.725 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -867.320019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.320019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.276911 (E_RNA) where: Base-Base interactions energy: -575.432 where: short stacking energy: -226.942 Base-Backbone interact. energy: 4.250 local terms energy: -299.094761 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -73.089 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1304.614190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.614190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.256131 (E_RNA) where: Base-Base interactions energy: -887.587 where: short stacking energy: -378.135 Base-Backbone interact. energy: -1.511 local terms energy: -425.157950 where: bonds (distance) C4'-P energy: -83.428 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -87.882 flat angles P-C4'-P energy: -67.541 tors. eta vs tors. theta energy: -116.947 Dist. restrs. and SS energy: 9.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1295.930983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.930983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.096460 (E_RNA) where: Base-Base interactions energy: -886.704 where: short stacking energy: -401.756 Base-Backbone interact. energy: 1.619 local terms energy: -414.011211 where: bonds (distance) C4'-P energy: -80.187 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -86.614 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -124.081 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1222.078709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.078709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.195931 (E_RNA) where: Base-Base interactions energy: -833.413 where: short stacking energy: -361.188 Base-Backbone interact. energy: -0.950 local terms energy: -391.832902 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -74.512 flat angles C4'-P-C4' energy: -82.796 flat angles P-C4'-P energy: -55.725 tors. eta vs tors. theta energy: -114.503 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1161.059848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.059848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.162046 (E_RNA) where: Base-Base interactions energy: -785.282 where: short stacking energy: -357.046 Base-Backbone interact. energy: -0.545 local terms energy: -380.335553 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -74.260 flat angles C4'-P-C4' energy: -85.194 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -104.749 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1112.888718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.888718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.140951 (E_RNA) where: Base-Base interactions energy: -762.456 where: short stacking energy: -332.111 Base-Backbone interact. energy: -1.622 local terms energy: -360.062221 where: bonds (distance) C4'-P energy: -65.070 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -58.581 tors. eta vs tors. theta energy: -101.015 Dist. restrs. and SS energy: 11.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1059.218707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.218707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.039076 (E_RNA) where: Base-Base interactions energy: -722.551 where: short stacking energy: -321.330 Base-Backbone interact. energy: -1.290 local terms energy: -339.197450 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -71.867 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -97.127 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1009.241957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.241957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.063200 (E_RNA) where: Base-Base interactions energy: -683.048 where: short stacking energy: -310.464 Base-Backbone interact. energy: -0.451 local terms energy: -326.564706 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -75.618 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -92.166 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1004.013091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.013091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.313941 (E_RNA) where: Base-Base interactions energy: -667.514 where: short stacking energy: -263.661 Base-Backbone interact. energy: -0.391 local terms energy: -345.408290 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -79.748 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -89.910 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -905.416643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.416643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.198839 (E_RNA) where: Base-Base interactions energy: -620.532 where: short stacking energy: -259.540 Base-Backbone interact. energy: -1.363 local terms energy: -286.303613 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -938.332792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.332792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.942423 (E_RNA) where: Base-Base interactions energy: -632.863 where: short stacking energy: -267.407 Base-Backbone interact. energy: 0.440 local terms energy: -313.519263 where: bonds (distance) C4'-P energy: -62.249 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -71.398 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -73.156 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1308.587566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.587566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.797313 (E_RNA) where: Base-Base interactions energy: -902.167 where: short stacking energy: -386.209 Base-Backbone interact. energy: -2.061 local terms energy: -412.569215 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -80.872 flat angles C4'-P-C4' energy: -84.777 flat angles P-C4'-P energy: -59.321 tors. eta vs tors. theta energy: -118.752 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1292.780810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.780810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.056982 (E_RNA) where: Base-Base interactions energy: -882.245 where: short stacking energy: -409.307 Base-Backbone interact. energy: -1.544 local terms energy: -413.267631 where: bonds (distance) C4'-P energy: -66.380 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -89.254 flat angles P-C4'-P energy: -59.577 tors. eta vs tors. theta energy: -131.672 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1233.194488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.194488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.679175 (E_RNA) where: Base-Base interactions energy: -855.097 where: short stacking energy: -373.912 Base-Backbone interact. energy: -0.987 local terms energy: -381.594640 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -89.253 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -112.420 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1139.288697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.288697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.566169 (E_RNA) where: Base-Base interactions energy: -758.712 where: short stacking energy: -347.903 Base-Backbone interact. energy: -0.598 local terms energy: -384.256515 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -69.595 flat angles C4'-P-C4' energy: -76.012 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -107.150 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1109.083485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.083485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.447736 (E_RNA) where: Base-Base interactions energy: -774.855 where: short stacking energy: -326.223 Base-Backbone interact. energy: 0.106 local terms energy: -341.699156 where: bonds (distance) C4'-P energy: -73.081 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -90.107 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1082.387727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.387727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.340379 (E_RNA) where: Base-Base interactions energy: -746.889 where: short stacking energy: -300.684 Base-Backbone interact. energy: 2.994 local terms energy: -343.445702 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -68.870 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -91.752 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1037.443950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.443950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.100190 (E_RNA) where: Base-Base interactions energy: -703.938 where: short stacking energy: -299.880 Base-Backbone interact. energy: 0.146 local terms energy: -340.307980 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -91.113 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -972.733691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.733691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.559895 (E_RNA) where: Base-Base interactions energy: -643.919 where: short stacking energy: -274.679 Base-Backbone interact. energy: -0.935 local terms energy: -329.706273 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -941.323719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.323719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.879814 (E_RNA) where: Base-Base interactions energy: -658.760 where: short stacking energy: -267.624 Base-Backbone interact. energy: 1.707 local terms energy: -284.827064 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -70.097 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -862.163164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.163164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.614548 (E_RNA) where: Base-Base interactions energy: -570.186 where: short stacking energy: -242.885 Base-Backbone interact. energy: -1.570 local terms energy: -293.858186 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -66.688 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1305.493698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.493698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.218862 (E_RNA) where: Base-Base interactions energy: -912.497 where: short stacking energy: -398.031 Base-Backbone interact. energy: -1.354 local terms energy: -400.367745 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -76.551 flat angles C4'-P-C4' energy: -85.145 flat angles P-C4'-P energy: -61.954 tors. eta vs tors. theta energy: -115.379 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1278.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.336233 (E_RNA) where: Base-Base interactions energy: -876.746 where: short stacking energy: -387.798 Base-Backbone interact. energy: 1.076 local terms energy: -407.665873 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -83.375 flat angles P-C4'-P energy: -57.406 tors. eta vs tors. theta energy: -114.903 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1217.347866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.347866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.462718 (E_RNA) where: Base-Base interactions energy: -831.496 where: short stacking energy: -375.174 Base-Backbone interact. energy: 0.287 local terms energy: -389.253495 where: bonds (distance) C4'-P energy: -74.105 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -120.476 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1155.830402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.830402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.767851 (E_RNA) where: Base-Base interactions energy: -781.468 where: short stacking energy: -336.356 Base-Backbone interact. energy: -0.988 local terms energy: -381.312341 where: bonds (distance) C4'-P energy: -66.030 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -87.056 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -107.398 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1105.958381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.958381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.175261 (E_RNA) where: Base-Base interactions energy: -768.458 where: short stacking energy: -337.590 Base-Backbone interact. energy: -0.590 local terms energy: -340.126980 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -69.517 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -91.726 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1060.508511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.508511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.871986 (E_RNA) where: Base-Base interactions energy: -732.439 where: short stacking energy: -322.700 Base-Backbone interact. energy: -0.785 local terms energy: -331.647925 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -100.597 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1053.483208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.483208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.610997 (E_RNA) where: Base-Base interactions energy: -734.834 where: short stacking energy: -305.734 Base-Backbone interact. energy: -1.242 local terms energy: -330.534769 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: 13.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -979.506003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.506003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.136482 (E_RNA) where: Base-Base interactions energy: -658.118 where: short stacking energy: -280.887 Base-Backbone interact. energy: -0.564 local terms energy: -323.454659 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -84.621 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -921.518726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.518726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.489761 (E_RNA) where: Base-Base interactions energy: -605.325 where: short stacking energy: -261.467 Base-Backbone interact. energy: -0.025 local terms energy: -322.139265 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -81.679 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -869.995788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.995788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.757065 (E_RNA) where: Base-Base interactions energy: -572.350 where: short stacking energy: -231.143 Base-Backbone interact. energy: 1.589 local terms energy: -302.995879 where: bonds (distance) C4'-P energy: -57.843 bonds (distance) P-C4' energy: -68.298 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1307.684849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.684849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.632037 (E_RNA) where: Base-Base interactions energy: -913.977 where: short stacking energy: -401.513 Base-Backbone interact. energy: 2.874 local terms energy: -402.528861 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -85.683 flat angles P-C4'-P energy: -61.202 tors. eta vs tors. theta energy: -123.074 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1272.676370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.676370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.747354 (E_RNA) where: Base-Base interactions energy: -888.243 where: short stacking energy: -369.454 Base-Backbone interact. energy: -0.277 local terms energy: -389.227503 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -73.378 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -119.758 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1243.691401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.691401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.211629 (E_RNA) where: Base-Base interactions energy: -846.085 where: short stacking energy: -383.228 Base-Backbone interact. energy: 0.393 local terms energy: -402.519496 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -73.048 flat angles C4'-P-C4' energy: -90.117 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -121.242 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1172.290758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.290758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.627801 (E_RNA) where: Base-Base interactions energy: -798.618 where: short stacking energy: -345.414 Base-Backbone interact. energy: -0.730 local terms energy: -381.280038 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -71.726 flat angles C4'-P-C4' energy: -80.899 flat angles P-C4'-P energy: -52.068 tors. eta vs tors. theta energy: -102.508 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1123.994404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.994404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.410123 (E_RNA) where: Base-Base interactions energy: -760.825 where: short stacking energy: -328.974 Base-Backbone interact. energy: -2.942 local terms energy: -363.642544 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -77.555 flat angles C4'-P-C4' energy: -77.990 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -94.370 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1078.043158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.043158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.210579 (E_RNA) where: Base-Base interactions energy: -736.193 where: short stacking energy: -327.593 Base-Backbone interact. energy: 0.002 local terms energy: -346.018981 where: bonds (distance) C4'-P energy: -65.954 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -92.040 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1075.695719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.695719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.006213 (E_RNA) where: Base-Base interactions energy: -767.588 where: short stacking energy: -334.039 Base-Backbone interact. energy: 0.074 local terms energy: -318.492366 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: 10.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -981.868558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.868558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.208171 (E_RNA) where: Base-Base interactions energy: -662.029 where: short stacking energy: -278.065 Base-Backbone interact. energy: -1.518 local terms energy: -322.661618 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -64.072 flat angles C4'-P-C4' energy: -77.339 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -74.833 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -942.881357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.881357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.682449 (E_RNA) where: Base-Base interactions energy: -639.672 where: short stacking energy: -283.807 Base-Backbone interact. energy: -0.655 local terms energy: -306.355360 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -866.456232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.456232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.187852 (E_RNA) where: Base-Base interactions energy: -589.551 where: short stacking energy: -246.544 Base-Backbone interact. energy: -0.950 local terms energy: -279.686366 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -68.881 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1330.566484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.566484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.398971 (E_RNA) where: Base-Base interactions energy: -918.838 where: short stacking energy: -410.551 Base-Backbone interact. energy: -0.866 local terms energy: -417.694614 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -84.231 flat angles C4'-P-C4' energy: -85.932 flat angles P-C4'-P energy: -60.640 tors. eta vs tors. theta energy: -119.699 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1300.939382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.939382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.858872 (E_RNA) where: Base-Base interactions energy: -903.211 where: short stacking energy: -398.694 Base-Backbone interact. energy: -0.799 local terms energy: -401.849568 where: bonds (distance) C4'-P energy: -67.860 bonds (distance) P-C4' energy: -73.665 flat angles C4'-P-C4' energy: -87.256 flat angles P-C4'-P energy: -56.581 tors. eta vs tors. theta energy: -116.488 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1228.743444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.743444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.487318 (E_RNA) where: Base-Base interactions energy: -822.659 where: short stacking energy: -365.782 Base-Backbone interact. energy: -0.589 local terms energy: -409.239965 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -79.522 flat angles C4'-P-C4' energy: -86.508 flat angles P-C4'-P energy: -60.041 tors. eta vs tors. theta energy: -117.160 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1163.830523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.830523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.519319 (E_RNA) where: Base-Base interactions energy: -779.044 where: short stacking energy: -346.123 Base-Backbone interact. energy: -0.490 local terms energy: -391.985493 where: bonds (distance) C4'-P energy: -70.828 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -110.731 Dist. restrs. and SS energy: 7.689 (S_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: 327 Temperature: 1.100000 Total energy: -1109.770336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.770336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.718245 (E_RNA) where: Base-Base interactions energy: -757.941 where: short stacking energy: -332.484 Base-Backbone interact. energy: -0.402 local terms energy: -355.375651 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -73.025 flat angles C4'-P-C4' energy: -77.407 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -100.646 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1084.350068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.350068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.054009 (E_RNA) where: Base-Base interactions energy: -742.407 where: short stacking energy: -313.144 Base-Backbone interact. energy: 1.108 local terms energy: -353.755711 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -74.000 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -93.498 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1052.302177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.302177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.189416 (E_RNA) where: Base-Base interactions energy: -713.720 where: short stacking energy: -310.837 Base-Backbone interact. energy: -1.698 local terms energy: -339.772126 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -95.916 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -987.753334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.753334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.368147 (E_RNA) where: Base-Base interactions energy: -645.035 where: short stacking energy: -267.065 Base-Backbone interact. energy: -0.602 local terms energy: -344.731119 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -76.237 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -83.666 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -932.139475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.139475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.455059 (E_RNA) where: Base-Base interactions energy: -637.679 where: short stacking energy: -271.088 Base-Backbone interact. energy: -1.446 local terms energy: -296.329523 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -886.419963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.419963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.102079 (E_RNA) where: Base-Base interactions energy: -600.537 where: short stacking energy: -248.847 Base-Backbone interact. energy: -1.003 local terms energy: -286.562717 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1307.435899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.435899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.513699 (E_RNA) where: Base-Base interactions energy: -882.074 where: short stacking energy: -389.135 Base-Backbone interact. energy: -0.298 local terms energy: -430.141666 where: bonds (distance) C4'-P energy: -79.595 bonds (distance) P-C4' energy: -83.356 flat angles C4'-P-C4' energy: -87.763 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -117.713 Dist. restrs. and SS energy: 5.078 (S_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: 328 Temperature: 0.950000 Total energy: -1301.671050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.671050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.886518 (E_RNA) where: Base-Base interactions energy: -880.892 where: short stacking energy: -386.674 Base-Backbone interact. energy: -0.623 local terms energy: -428.371468 where: bonds (distance) C4'-P energy: -74.645 bonds (distance) P-C4' energy: -84.357 flat angles C4'-P-C4' energy: -86.670 flat angles P-C4'-P energy: -65.259 tors. eta vs tors. theta energy: -117.441 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1245.984632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.984632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.591660 (E_RNA) where: Base-Base interactions energy: -854.983 where: short stacking energy: -362.771 Base-Backbone interact. energy: 0.665 local terms energy: -397.273094 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -83.479 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -115.501 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1198.415656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.415656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.433361 (E_RNA) where: Base-Base interactions energy: -829.832 where: short stacking energy: -373.329 Base-Backbone interact. energy: -0.611 local terms energy: -376.990303 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -75.203 flat angles C4'-P-C4' energy: -80.686 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -111.434 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1144.956448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.956448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.951519 (E_RNA) where: Base-Base interactions energy: -792.762 where: short stacking energy: -344.051 Base-Backbone interact. energy: -0.547 local terms energy: -358.642750 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -77.817 flat angles P-C4'-P energy: -56.974 tors. eta vs tors. theta energy: -103.962 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1104.234191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.234191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.999342 (E_RNA) where: Base-Base interactions energy: -742.485 where: short stacking energy: -312.887 Base-Backbone interact. energy: 2.641 local terms energy: -367.155167 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -71.167 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -96.598 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1034.875354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.875354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.528814 (E_RNA) where: Base-Base interactions energy: -699.677 where: short stacking energy: -309.622 Base-Backbone interact. energy: -0.624 local terms energy: -339.227837 where: bonds (distance) C4'-P energy: -65.329 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -99.520 Dist. restrs. and SS energy: 4.653 (S_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: 328 Temperature: 1.250000 Total energy: -1000.066513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.066513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.128630 (E_RNA) where: Base-Base interactions energy: -680.447 where: short stacking energy: -298.059 Base-Backbone interact. energy: -0.376 local terms energy: -320.304872 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -85.790 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -933.454988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.454988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.604766 (E_RNA) where: Base-Base interactions energy: -643.143 where: short stacking energy: -292.763 Base-Backbone interact. energy: -1.156 local terms energy: -293.306184 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -86.749 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -891.688277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.688277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.048200 (E_RNA) where: Base-Base interactions energy: -605.259 where: short stacking energy: -247.152 Base-Backbone interact. energy: 1.929 local terms energy: -291.717975 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1303.924502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.924502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.994837 (E_RNA) where: Base-Base interactions energy: -880.497 where: short stacking energy: -404.690 Base-Backbone interact. energy: -0.881 local terms energy: -426.616788 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -66.548 tors. eta vs tors. theta energy: -128.305 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1262.625956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.625956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.525894 (E_RNA) where: Base-Base interactions energy: -849.060 where: short stacking energy: -368.345 Base-Backbone interact. energy: -1.271 local terms energy: -416.194337 where: bonds (distance) C4'-P energy: -79.595 bonds (distance) P-C4' energy: -74.310 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -115.543 Dist. restrs. and SS energy: 3.900 (S_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: 329 Temperature: 1.000000 Total energy: -1245.383354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.383354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.148557 (E_RNA) where: Base-Base interactions energy: -855.944 where: short stacking energy: -383.236 Base-Backbone interact. energy: 1.370 local terms energy: -397.574225 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -88.618 flat angles P-C4'-P energy: -60.985 tors. eta vs tors. theta energy: -115.658 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1146.696903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.696903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.917311 (E_RNA) where: Base-Base interactions energy: -786.160 where: short stacking energy: -338.712 Base-Backbone interact. energy: -2.119 local terms energy: -366.638752 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -82.803 flat angles P-C4'-P energy: -49.773 tors. eta vs tors. theta energy: -103.792 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1135.377800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.377800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.474412 (E_RNA) where: Base-Base interactions energy: -769.433 where: short stacking energy: -352.202 Base-Backbone interact. energy: 1.597 local terms energy: -374.637997 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -88.802 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -115.916 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1080.411615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.411615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.702241 (E_RNA) where: Base-Base interactions energy: -743.762 where: short stacking energy: -301.270 Base-Backbone interact. energy: 0.750 local terms energy: -340.690827 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -77.452 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -86.732 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1039.444536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.444536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.391718 (E_RNA) where: Base-Base interactions energy: -700.488 where: short stacking energy: -299.428 Base-Backbone interact. energy: -2.157 local terms energy: -343.746813 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -70.733 flat angles C4'-P-C4' energy: -82.754 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -93.727 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -948.992139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.992139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.298105 (E_RNA) where: Base-Base interactions energy: -650.167 where: short stacking energy: -259.325 Base-Backbone interact. energy: -0.964 local terms energy: -301.166654 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -81.646 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -950.662865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.662865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.586520 (E_RNA) where: Base-Base interactions energy: -667.392 where: short stacking energy: -278.378 Base-Backbone interact. energy: 2.265 local terms energy: -286.459849 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -77.697 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -880.544627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.544627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.037844 (E_RNA) where: Base-Base interactions energy: -628.639 where: short stacking energy: -270.737 Base-Backbone interact. energy: 1.370 local terms energy: -255.767877 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1302.018054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.018054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.722226 (E_RNA) where: Base-Base interactions energy: -884.947 where: short stacking energy: -403.286 Base-Backbone interact. energy: -1.267 local terms energy: -419.508479 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -88.056 flat angles P-C4'-P energy: -62.344 tors. eta vs tors. theta energy: -125.055 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1272.973358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.973358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.747896 (E_RNA) where: Base-Base interactions energy: -860.698 where: short stacking energy: -375.749 Base-Backbone interact. energy: -0.539 local terms energy: -415.511121 where: bonds (distance) C4'-P energy: -72.135 bonds (distance) P-C4' energy: -78.552 flat angles C4'-P-C4' energy: -84.530 flat angles P-C4'-P energy: -61.825 tors. eta vs tors. theta energy: -118.469 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1235.179828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.179828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.456425 (E_RNA) where: Base-Base interactions energy: -837.168 where: short stacking energy: -353.208 Base-Backbone interact. energy: 0.484 local terms energy: -404.772208 where: bonds (distance) C4'-P energy: -71.341 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -85.481 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -106.233 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1183.325202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.325202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.956865 (E_RNA) where: Base-Base interactions energy: -807.638 where: short stacking energy: -357.511 Base-Backbone interact. energy: -0.847 local terms energy: -383.471786 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -79.359 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -115.576 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1120.603543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.603543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.754146 (E_RNA) where: Base-Base interactions energy: -772.302 where: short stacking energy: -320.742 Base-Backbone interact. energy: 0.013 local terms energy: -352.465553 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -55.232 tors. eta vs tors. theta energy: -101.289 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1087.835609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.835609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.220987 (E_RNA) where: Base-Base interactions energy: -745.361 where: short stacking energy: -321.483 Base-Backbone interact. energy: 3.158 local terms energy: -352.018304 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -83.689 flat angles P-C4'-P energy: -53.575 tors. eta vs tors. theta energy: -93.686 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1078.298179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.298179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.786940 (E_RNA) where: Base-Base interactions energy: -734.553 where: short stacking energy: -320.726 Base-Backbone interact. energy: 0.029 local terms energy: -346.262720 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -102.628 Dist. restrs. and SS energy: 2.489 (S_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: 330 Temperature: 1.250000 Total energy: -977.311929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.311929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.986472 (E_RNA) where: Base-Base interactions energy: -657.573 where: short stacking energy: -282.576 Base-Backbone interact. energy: 3.789 local terms energy: -325.202882 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -73.400 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -918.983871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.983871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.262946 (E_RNA) where: Base-Base interactions energy: -617.137 where: short stacking energy: -253.297 Base-Backbone interact. energy: -0.947 local terms energy: -304.178044 where: bonds (distance) C4'-P energy: -63.743 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -919.135568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.135568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.410207 (E_RNA) where: Base-Base interactions energy: -607.451 where: short stacking energy: -250.841 Base-Backbone interact. energy: -2.363 local terms energy: -310.597140 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -71.724 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1303.796987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.796987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.156345 (E_RNA) where: Base-Base interactions energy: -878.345 where: short stacking energy: -385.708 Base-Backbone interact. energy: 0.259 local terms energy: -429.070499 where: bonds (distance) C4'-P energy: -81.160 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -88.446 flat angles P-C4'-P energy: -74.650 tors. eta vs tors. theta energy: -116.271 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1268.031536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.031536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.143439 (E_RNA) where: Base-Base interactions energy: -882.020 where: short stacking energy: -387.811 Base-Backbone interact. energy: -0.695 local terms energy: -394.428353 where: bonds (distance) C4'-P energy: -65.638 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -119.146 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1232.622283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.622283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.276758 (E_RNA) where: Base-Base interactions energy: -849.757 where: short stacking energy: -367.003 Base-Backbone interact. energy: -1.588 local terms energy: -385.931692 where: bonds (distance) C4'-P energy: -62.723 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -68.197 tors. eta vs tors. theta energy: -105.200 Dist. restrs. and SS energy: 4.654 (S_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: 331 Temperature: 1.050000 Total energy: -1153.799507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.799507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.381990 (E_RNA) where: Base-Base interactions energy: -798.045 where: short stacking energy: -351.252 Base-Backbone interact. energy: -1.775 local terms energy: -359.562096 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -77.013 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -110.007 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1147.052373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.052373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.437564 (E_RNA) where: Base-Base interactions energy: -781.391 where: short stacking energy: -329.695 Base-Backbone interact. energy: -1.293 local terms energy: -367.752848 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -79.529 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -100.409 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1057.178228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.178228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.391651 (E_RNA) where: Base-Base interactions energy: -731.617 where: short stacking energy: -317.726 Base-Backbone interact. energy: -2.217 local terms energy: -328.557609 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -91.947 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1076.872310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.872310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.100776 (E_RNA) where: Base-Base interactions energy: -704.443 where: short stacking energy: -298.177 Base-Backbone interact. energy: -0.939 local terms energy: -378.718788 where: bonds (distance) C4'-P energy: -69.646 bonds (distance) P-C4' energy: -77.876 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -100.032 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -965.356983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.356983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.162929 (E_RNA) where: Base-Base interactions energy: -653.884 where: short stacking energy: -296.361 Base-Backbone interact. energy: -0.786 local terms energy: -314.492227 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -96.510 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -902.189287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.189287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.648860 (E_RNA) where: Base-Base interactions energy: -614.473 where: short stacking energy: -244.134 Base-Backbone interact. energy: 0.758 local terms energy: -291.933100 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -928.748310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.748310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.608135 (E_RNA) where: Base-Base interactions energy: -631.567 where: short stacking energy: -275.429 Base-Backbone interact. energy: 0.963 local terms energy: -301.004988 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -71.241 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -94.646 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1334.688579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.688579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.822952 (E_RNA) where: Base-Base interactions energy: -895.283 where: short stacking energy: -403.834 Base-Backbone interact. energy: -0.102 local terms energy: -443.438053 where: bonds (distance) C4'-P energy: -70.383 bonds (distance) P-C4' energy: -92.085 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -67.344 tors. eta vs tors. theta energy: -125.402 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1282.013223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.013223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.720585 (E_RNA) where: Base-Base interactions energy: -906.201 where: short stacking energy: -405.393 Base-Backbone interact. energy: -0.600 local terms energy: -388.919559 where: bonds (distance) C4'-P energy: -69.945 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -116.662 Dist. restrs. and SS energy: 13.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1251.197602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.197602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.572486 (E_RNA) where: Base-Base interactions energy: -859.668 where: short stacking energy: -365.121 Base-Backbone interact. energy: -0.435 local terms energy: -397.468964 where: bonds (distance) C4'-P energy: -68.090 bonds (distance) P-C4' energy: -75.483 flat angles C4'-P-C4' energy: -88.417 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -110.020 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1148.682763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.682763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.189544 (E_RNA) where: Base-Base interactions energy: -774.071 where: short stacking energy: -341.554 Base-Backbone interact. energy: -0.684 local terms energy: -382.434507 where: bonds (distance) C4'-P energy: -72.335 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -103.285 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1138.027831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.027831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.034773 (E_RNA) where: Base-Base interactions energy: -768.843 where: short stacking energy: -322.553 Base-Backbone interact. energy: -1.372 local terms energy: -372.820455 where: bonds (distance) C4'-P energy: -71.391 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -56.898 tors. eta vs tors. theta energy: -90.857 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1087.349598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.349598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.872768 (E_RNA) where: Base-Base interactions energy: -741.750 where: short stacking energy: -325.853 Base-Backbone interact. energy: -1.015 local terms energy: -348.108106 where: bonds (distance) C4'-P energy: -62.471 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -73.358 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -92.464 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1051.790230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.790230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.018661 (E_RNA) where: Base-Base interactions energy: -713.824 where: short stacking energy: -319.858 Base-Backbone interact. energy: -0.273 local terms energy: -341.921130 where: bonds (distance) C4'-P energy: -68.351 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -52.077 tors. eta vs tors. theta energy: -90.545 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -955.001979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.001979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.859849 (E_RNA) where: Base-Base interactions energy: -638.762 where: short stacking energy: -280.918 Base-Backbone interact. energy: 1.443 local terms energy: -319.540679 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -75.953 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -81.582 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -960.605635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.605635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.075386 (E_RNA) where: Base-Base interactions energy: -641.236 where: short stacking energy: -258.255 Base-Backbone interact. energy: -0.829 local terms energy: -323.010467 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -885.328418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.328418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.329020 (E_RNA) where: Base-Base interactions energy: -590.495 where: short stacking energy: -248.763 Base-Backbone interact. energy: -2.928 local terms energy: -295.905169 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -66.149 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1303.064072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.064072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.940755 (E_RNA) where: Base-Base interactions energy: -903.233 where: short stacking energy: -399.926 Base-Backbone interact. energy: 0.932 local terms energy: -404.640201 where: bonds (distance) C4'-P energy: -71.047 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -84.121 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -121.947 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1294.603435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.603435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.927674 (E_RNA) where: Base-Base interactions energy: -895.178 where: short stacking energy: -387.565 Base-Backbone interact. energy: -0.481 local terms energy: -406.268794 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -76.214 flat angles C4'-P-C4' energy: -87.007 flat angles P-C4'-P energy: -62.694 tors. eta vs tors. theta energy: -116.577 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1243.197147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.197147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.329972 (E_RNA) where: Base-Base interactions energy: -864.862 where: short stacking energy: -377.023 Base-Backbone interact. energy: 0.388 local terms energy: -384.856411 where: bonds (distance) C4'-P energy: -66.137 bonds (distance) P-C4' energy: -76.154 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -55.916 tors. eta vs tors. theta energy: -112.339 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1172.564311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.564311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.054276 (E_RNA) where: Base-Base interactions energy: -797.790 where: short stacking energy: -346.389 Base-Backbone interact. energy: 0.652 local terms energy: -381.915853 where: bonds (distance) C4'-P energy: -77.436 bonds (distance) P-C4' energy: -75.244 flat angles C4'-P-C4' energy: -83.746 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -108.941 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1140.287034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.287034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.568143 (E_RNA) where: Base-Base interactions energy: -786.357 where: short stacking energy: -352.106 Base-Backbone interact. energy: -0.297 local terms energy: -358.914663 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -97.629 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1089.430440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.430440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.805825 (E_RNA) where: Base-Base interactions energy: -747.555 where: short stacking energy: -317.635 Base-Backbone interact. energy: -1.294 local terms energy: -343.956914 where: bonds (distance) C4'-P energy: -67.508 bonds (distance) P-C4' energy: -70.126 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -97.807 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1071.482017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.482017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.865686 (E_RNA) where: Base-Base interactions energy: -721.093 where: short stacking energy: -309.323 Base-Backbone interact. energy: 0.122 local terms energy: -356.894617 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -72.871 flat angles C4'-P-C4' energy: -81.782 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -100.284 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1018.578049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.578049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.282993 (E_RNA) where: Base-Base interactions energy: -703.471 where: short stacking energy: -299.772 Base-Backbone interact. energy: -0.840 local terms energy: -314.972257 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -72.397 flat angles C4'-P-C4' energy: -72.855 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -90.334 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -939.960579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.960579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.250282 (E_RNA) where: Base-Base interactions energy: -637.288 where: short stacking energy: -264.728 Base-Backbone interact. energy: -0.469 local terms energy: -304.493192 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -70.682 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -887.645901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.645901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.747295 (E_RNA) where: Base-Base interactions energy: -597.103 where: short stacking energy: -238.100 Base-Backbone interact. energy: -1.090 local terms energy: -294.554280 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -83.846 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1315.327291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.327291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.573848 (E_RNA) where: Base-Base interactions energy: -885.978 where: short stacking energy: -390.622 Base-Backbone interact. energy: -0.812 local terms energy: -431.783766 where: bonds (distance) C4'-P energy: -76.264 bonds (distance) P-C4' energy: -79.945 flat angles C4'-P-C4' energy: -92.345 flat angles P-C4'-P energy: -61.364 tors. eta vs tors. theta energy: -121.866 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1292.125241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.125241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.403594 (E_RNA) where: Base-Base interactions energy: -889.652 where: short stacking energy: -386.951 Base-Backbone interact. energy: 0.293 local terms energy: -407.044355 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -80.529 flat angles C4'-P-C4' energy: -85.941 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -124.377 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1230.583201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.583201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.042378 (E_RNA) where: Base-Base interactions energy: -844.040 where: short stacking energy: -363.500 Base-Backbone interact. energy: -1.449 local terms energy: -390.553609 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -82.327 flat angles C4'-P-C4' energy: -86.920 flat angles P-C4'-P energy: -53.131 tors. eta vs tors. theta energy: -107.734 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1184.794763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.794763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.492874 (E_RNA) where: Base-Base interactions energy: -819.664 where: short stacking energy: -361.886 Base-Backbone interact. energy: -1.456 local terms energy: -367.373115 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -77.053 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -118.065 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1119.991642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.991642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.827856 (E_RNA) where: Base-Base interactions energy: -765.157 where: short stacking energy: -332.924 Base-Backbone interact. energy: 5.313 local terms energy: -366.984627 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -74.068 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -104.121 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1084.079710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.079710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.684131 (E_RNA) where: Base-Base interactions energy: -715.454 where: short stacking energy: -307.253 Base-Backbone interact. energy: -1.358 local terms energy: -369.872083 where: bonds (distance) C4'-P energy: -73.599 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -103.858 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1023.425400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.425400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.882999 (E_RNA) where: Base-Base interactions energy: -692.297 where: short stacking energy: -299.818 Base-Backbone interact. energy: -0.614 local terms energy: -331.972491 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -64.916 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1030.092558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.092558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.739308 (E_RNA) where: Base-Base interactions energy: -690.567 where: short stacking energy: -297.719 Base-Backbone interact. energy: -0.963 local terms energy: -343.209198 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -94.190 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -922.355882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.355882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.280520 (E_RNA) where: Base-Base interactions energy: -610.837 where: short stacking energy: -243.661 Base-Backbone interact. energy: -0.156 local terms energy: -313.287985 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -897.974687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.974687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.865113 (E_RNA) where: Base-Base interactions energy: -628.278 where: short stacking energy: -264.872 Base-Backbone interact. energy: -1.496 local terms energy: -272.091578 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1310.490199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.490199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.136270 (E_RNA) where: Base-Base interactions energy: -891.819 where: short stacking energy: -396.458 Base-Backbone interact. energy: -0.554 local terms energy: -420.762594 where: bonds (distance) C4'-P energy: -73.206 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -89.338 flat angles P-C4'-P energy: -65.002 tors. eta vs tors. theta energy: -123.426 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1278.684852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.684852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.172811 (E_RNA) where: Base-Base interactions energy: -886.300 where: short stacking energy: -373.536 Base-Backbone interact. energy: 0.351 local terms energy: -401.224613 where: bonds (distance) C4'-P energy: -69.323 bonds (distance) P-C4' energy: -80.627 flat angles C4'-P-C4' energy: -82.920 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -114.001 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1240.833407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.833407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.594955 (E_RNA) where: Base-Base interactions energy: -854.286 where: short stacking energy: -373.947 Base-Backbone interact. energy: -0.556 local terms energy: -388.753016 where: bonds (distance) C4'-P energy: -75.199 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -55.500 tors. eta vs tors. theta energy: -114.149 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1176.484633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.484633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.183315 (E_RNA) where: Base-Base interactions energy: -801.118 where: short stacking energy: -352.773 Base-Backbone interact. energy: -0.754 local terms energy: -383.312060 where: bonds (distance) C4'-P energy: -79.724 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -80.434 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -109.205 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1138.853741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.853741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.149135 (E_RNA) where: Base-Base interactions energy: -795.525 where: short stacking energy: -346.222 Base-Backbone interact. energy: 2.385 local terms energy: -355.008895 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -105.323 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1103.929694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.929694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.073498 (E_RNA) where: Base-Base interactions energy: -746.588 where: short stacking energy: -319.480 Base-Backbone interact. energy: -0.697 local terms energy: -360.788690 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -71.874 flat angles C4'-P-C4' energy: -78.948 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -100.887 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1033.467769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.467769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.349666 (E_RNA) where: Base-Base interactions energy: -704.575 where: short stacking energy: -300.632 Base-Backbone interact. energy: 1.760 local terms energy: -334.534822 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -93.140 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -941.783835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.783835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.863054 (E_RNA) where: Base-Base interactions energy: -619.257 where: short stacking energy: -236.671 Base-Backbone interact. energy: -0.943 local terms energy: -324.662676 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -67.490 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -959.579212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.579212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.280452 (E_RNA) where: Base-Base interactions energy: -653.753 where: short stacking energy: -263.106 Base-Backbone interact. energy: -0.783 local terms energy: -308.744237 where: bonds (distance) C4'-P energy: -60.734 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -70.166 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -910.656914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.656914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.592365 (E_RNA) where: Base-Base interactions energy: -614.163 where: short stacking energy: -244.602 Base-Backbone interact. energy: -0.696 local terms energy: -299.732603 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -66.309 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1323.604453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.604453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.582404 (E_RNA) where: Base-Base interactions energy: -892.956 where: short stacking energy: -404.509 Base-Backbone interact. energy: -0.456 local terms energy: -433.170367 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -74.814 flat angles C4'-P-C4' energy: -92.433 flat angles P-C4'-P energy: -71.120 tors. eta vs tors. theta energy: -126.716 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1272.698974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.698974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.489855 (E_RNA) where: Base-Base interactions energy: -886.014 where: short stacking energy: -379.850 Base-Backbone interact. energy: -1.253 local terms energy: -395.222605 where: bonds (distance) C4'-P energy: -72.705 bonds (distance) P-C4' energy: -75.092 flat angles C4'-P-C4' energy: -86.848 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -109.245 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1227.754921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.754921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.875871 (E_RNA) where: Base-Base interactions energy: -847.503 where: short stacking energy: -370.021 Base-Backbone interact. energy: -0.006 local terms energy: -389.366562 where: bonds (distance) C4'-P energy: -69.992 bonds (distance) P-C4' energy: -64.649 flat angles C4'-P-C4' energy: -80.330 flat angles P-C4'-P energy: -59.583 tors. eta vs tors. theta energy: -114.812 Dist. restrs. and SS energy: 9.121 (S_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: 336 Temperature: 1.050000 Total energy: -1222.476724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.476724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.137146 (E_RNA) where: Base-Base interactions energy: -824.936 where: short stacking energy: -375.197 Base-Backbone interact. energy: -1.178 local terms energy: -404.023031 where: bonds (distance) C4'-P energy: -72.361 bonds (distance) P-C4' energy: -75.704 flat angles C4'-P-C4' energy: -88.920 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -114.567 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1126.323814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.323814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.185723 (E_RNA) where: Base-Base interactions energy: -779.520 where: short stacking energy: -344.110 Base-Backbone interact. energy: 2.825 local terms energy: -357.490386 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -98.311 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1118.000154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.000154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.381611 (E_RNA) where: Base-Base interactions energy: -774.867 where: short stacking energy: -307.747 Base-Backbone interact. energy: -2.084 local terms energy: -345.430770 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -97.960 Dist. restrs. and SS energy: 4.381 (S_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: 336 Temperature: 1.200000 Total energy: -994.404830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.404830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.116066 (E_RNA) where: Base-Base interactions energy: -658.466 where: short stacking energy: -284.482 Base-Backbone interact. energy: 1.429 local terms energy: -341.079265 where: bonds (distance) C4'-P energy: -78.778 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -78.350 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -82.457 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -995.211275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.211275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.183461 (E_RNA) where: Base-Base interactions energy: -678.763 where: short stacking energy: -294.503 Base-Backbone interact. energy: 2.104 local terms energy: -321.524899 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -78.067 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -87.723 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -932.070192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.070192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.502817 (E_RNA) where: Base-Base interactions energy: -638.705 where: short stacking energy: -275.891 Base-Backbone interact. energy: -0.283 local terms energy: -295.514154 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -66.571 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -907.603541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.603541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.944390 (E_RNA) where: Base-Base interactions energy: -604.917 where: short stacking energy: -257.255 Base-Backbone interact. energy: -1.305 local terms energy: -304.722100 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1319.972938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.972938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.761414 (E_RNA) where: Base-Base interactions energy: -904.726 where: short stacking energy: -401.167 Base-Backbone interact. energy: -1.265 local terms energy: -418.771160 where: bonds (distance) C4'-P energy: -74.648 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -124.194 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1278.602911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.602911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.028961 (E_RNA) where: Base-Base interactions energy: -893.045 where: short stacking energy: -381.059 Base-Backbone interact. energy: 2.243 local terms energy: -396.226339 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -114.225 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1206.793499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.793499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.098502 (E_RNA) where: Base-Base interactions energy: -831.661 where: short stacking energy: -350.738 Base-Backbone interact. energy: -0.914 local terms energy: -378.523509 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -83.046 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -102.794 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1206.467102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.467102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.188160 (E_RNA) where: Base-Base interactions energy: -815.030 where: short stacking energy: -366.084 Base-Backbone interact. energy: 1.345 local terms energy: -399.503303 where: bonds (distance) C4'-P energy: -65.978 bonds (distance) P-C4' energy: -83.542 flat angles C4'-P-C4' energy: -86.932 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -116.680 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1170.367587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.367587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.103756 (E_RNA) where: Base-Base interactions energy: -824.346 where: short stacking energy: -353.117 Base-Backbone interact. energy: 0.420 local terms energy: -357.177783 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -80.001 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -108.298 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1135.866405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.866405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.613369 (E_RNA) where: Base-Base interactions energy: -780.319 where: short stacking energy: -321.103 Base-Backbone interact. energy: -0.934 local terms energy: -358.360360 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -66.893 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -98.855 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -963.852428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.852428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.209504 (E_RNA) where: Base-Base interactions energy: -670.242 where: short stacking energy: -279.286 Base-Backbone interact. energy: 0.088 local terms energy: -298.055109 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -66.852 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1004.908160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.908160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.213660 (E_RNA) where: Base-Base interactions energy: -669.966 where: short stacking energy: -287.252 Base-Backbone interact. energy: -1.382 local terms energy: -334.865691 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -92.132 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -938.132193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.132193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.789267 (E_RNA) where: Base-Base interactions energy: -648.208 where: short stacking energy: -262.972 Base-Backbone interact. energy: -2.303 local terms energy: -289.278379 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -864.524540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.524540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.636005 (E_RNA) where: Base-Base interactions energy: -598.315 where: short stacking energy: -239.270 Base-Backbone interact. energy: 3.278 local terms energy: -273.598710 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1314.053317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.053317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.107316 (E_RNA) where: Base-Base interactions energy: -928.031 where: short stacking energy: -417.344 Base-Backbone interact. energy: 3.575 local terms energy: -399.651775 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -73.359 flat angles C4'-P-C4' energy: -87.036 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -119.390 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1281.840150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.840150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.085364 (E_RNA) where: Base-Base interactions energy: -875.515 where: short stacking energy: -397.552 Base-Backbone interact. energy: -0.627 local terms energy: -410.942722 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -86.882 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -124.441 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1215.409590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.409590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.116023 (E_RNA) where: Base-Base interactions energy: -816.259 where: short stacking energy: -357.298 Base-Backbone interact. energy: -0.660 local terms energy: -402.196722 where: bonds (distance) C4'-P energy: -80.106 bonds (distance) P-C4' energy: -77.888 flat angles C4'-P-C4' energy: -82.246 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -106.830 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1164.987021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.987021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.055451 (E_RNA) where: Base-Base interactions energy: -806.901 where: short stacking energy: -336.134 Base-Backbone interact. energy: 1.249 local terms energy: -363.402939 where: bonds (distance) C4'-P energy: -68.796 bonds (distance) P-C4' energy: -72.343 flat angles C4'-P-C4' energy: -78.469 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -96.122 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1168.863433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.863433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.789773 (E_RNA) where: Base-Base interactions energy: -822.774 where: short stacking energy: -334.915 Base-Backbone interact. energy: -0.688 local terms energy: -354.327854 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -74.575 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -102.326 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1150.018294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.018294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.893775 (E_RNA) where: Base-Base interactions energy: -802.087 where: short stacking energy: -323.364 Base-Backbone interact. energy: 1.040 local terms energy: -352.847273 where: bonds (distance) C4'-P energy: -66.267 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -96.600 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1056.402626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.402626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.546583 (E_RNA) where: Base-Base interactions energy: -718.326 where: short stacking energy: -321.635 Base-Backbone interact. energy: -1.047 local terms energy: -339.172877 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -98.540 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -923.789329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.789329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.700244 (E_RNA) where: Base-Base interactions energy: -626.816 where: short stacking energy: -266.928 Base-Backbone interact. energy: 1.622 local terms energy: -303.506331 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -80.297 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -934.547434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.547434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.727053 (E_RNA) where: Base-Base interactions energy: -639.800 where: short stacking energy: -273.662 Base-Backbone interact. energy: 0.786 local terms energy: -298.713014 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -885.244707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.244707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.364422 (E_RNA) where: Base-Base interactions energy: -604.376 where: short stacking energy: -261.936 Base-Backbone interact. energy: 0.976 local terms energy: -284.964766 where: bonds (distance) C4'-P energy: -60.269 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1321.425104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.425104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.053441 (E_RNA) where: Base-Base interactions energy: -900.350 where: short stacking energy: -385.410 Base-Backbone interact. energy: -0.101 local terms energy: -430.602094 where: bonds (distance) C4'-P energy: -80.333 bonds (distance) P-C4' energy: -73.155 flat angles C4'-P-C4' energy: -88.371 flat angles P-C4'-P energy: -66.989 tors. eta vs tors. theta energy: -121.755 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1290.424628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.424628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.028900 (E_RNA) where: Base-Base interactions energy: -885.885 where: short stacking energy: -405.052 Base-Backbone interact. energy: 0.534 local terms energy: -408.678215 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -77.088 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -58.744 tors. eta vs tors. theta energy: -123.322 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1204.111158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.111158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.306757 (E_RNA) where: Base-Base interactions energy: -812.005 where: short stacking energy: -374.663 Base-Backbone interact. energy: -1.091 local terms energy: -395.210731 where: bonds (distance) C4'-P energy: -74.983 bonds (distance) P-C4' energy: -71.536 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -122.647 Dist. restrs. and SS energy: 4.196 (S_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: 339 Temperature: 1.050000 Total energy: -1190.662089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.662089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.115301 (E_RNA) where: Base-Base interactions energy: -796.785 where: short stacking energy: -357.177 Base-Backbone interact. energy: -0.347 local terms energy: -400.983390 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -79.786 flat angles C4'-P-C4' energy: -85.090 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -115.293 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1155.176559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.176559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.296790 (E_RNA) where: Base-Base interactions energy: -796.417 where: short stacking energy: -336.712 Base-Backbone interact. energy: 0.489 local terms energy: -364.369167 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -70.277 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -101.373 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1144.397369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.397369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.766237 (E_RNA) where: Base-Base interactions energy: -811.214 where: short stacking energy: -335.435 Base-Backbone interact. energy: 0.428 local terms energy: -336.980455 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -97.195 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1049.300801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.300801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.014534 (E_RNA) where: Base-Base interactions energy: -688.333 where: short stacking energy: -302.838 Base-Backbone interact. energy: 0.590 local terms energy: -363.270959 where: bonds (distance) C4'-P energy: -64.585 bonds (distance) P-C4' energy: -72.910 flat angles C4'-P-C4' energy: -75.776 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -95.993 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -957.290848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.290848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.839895 (E_RNA) where: Base-Base interactions energy: -626.324 where: short stacking energy: -275.003 Base-Backbone interact. energy: -0.504 local terms energy: -332.012484 where: bonds (distance) C4'-P energy: -65.645 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -80.679 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -84.436 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -921.564955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.564955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.911897 (E_RNA) where: Base-Base interactions energy: -616.929 where: short stacking energy: -246.202 Base-Backbone interact. energy: -0.790 local terms energy: -306.193296 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -71.825 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -852.637818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.637818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.671174 (E_RNA) where: Base-Base interactions energy: -578.574 where: short stacking energy: -233.308 Base-Backbone interact. energy: -0.060 local terms energy: -278.036968 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1318.970882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.970882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.721146 (E_RNA) where: Base-Base interactions energy: -912.729 where: short stacking energy: -397.569 Base-Backbone interact. energy: -3.323 local terms energy: -412.669433 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -76.395 flat angles C4'-P-C4' energy: -87.285 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -120.561 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1295.875714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.875714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.879563 (E_RNA) where: Base-Base interactions energy: -893.180 where: short stacking energy: -387.826 Base-Backbone interact. energy: 0.823 local terms energy: -407.522078 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -78.118 flat angles C4'-P-C4' energy: -82.867 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -121.092 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1216.113640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.113640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.385855 (E_RNA) where: Base-Base interactions energy: -814.809 where: short stacking energy: -373.374 Base-Backbone interact. energy: -1.653 local terms energy: -402.924699 where: bonds (distance) C4'-P energy: -72.630 bonds (distance) P-C4' energy: -74.375 flat angles C4'-P-C4' energy: -87.403 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -114.029 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1170.167411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.167411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.807341 (E_RNA) where: Base-Base interactions energy: -810.618 where: short stacking energy: -357.087 Base-Backbone interact. energy: -0.968 local terms energy: -366.222310 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -82.193 flat angles C4'-P-C4' energy: -72.462 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -101.078 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1131.292228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.292228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.301670 (E_RNA) where: Base-Base interactions energy: -752.112 where: short stacking energy: -328.509 Base-Backbone interact. energy: -1.016 local terms energy: -382.173451 where: bonds (distance) C4'-P energy: -67.946 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -74.224 flat angles P-C4'-P energy: -62.785 tors. eta vs tors. theta energy: -101.565 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1129.892073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.892073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.388425 (E_RNA) where: Base-Base interactions energy: -796.669 where: short stacking energy: -348.490 Base-Backbone interact. energy: -0.527 local terms energy: -337.191817 where: bonds (distance) C4'-P energy: -63.205 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -103.993 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1020.445935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.445935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.701831 (E_RNA) where: Base-Base interactions energy: -681.236 where: short stacking energy: -297.103 Base-Backbone interact. energy: -0.762 local terms energy: -341.703745 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -82.725 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -995.716480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.716480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.353325 (E_RNA) where: Base-Base interactions energy: -663.133 where: short stacking energy: -285.846 Base-Backbone interact. energy: -0.900 local terms energy: -334.320449 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -67.109 flat angles C4'-P-C4' energy: -78.203 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -91.357 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -896.347581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.347581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.578998 (E_RNA) where: Base-Base interactions energy: -600.480 where: short stacking energy: -241.477 Base-Backbone interact. energy: -1.456 local terms energy: -299.642830 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -69.472 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -911.418136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.418136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.222148 (E_RNA) where: Base-Base interactions energy: -616.044 where: short stacking energy: -248.845 Base-Backbone interact. energy: 1.969 local terms energy: -302.147415 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -68.375 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1305.868735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.868735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.066622 (E_RNA) where: Base-Base interactions energy: -892.547 where: short stacking energy: -386.589 Base-Backbone interact. energy: -1.182 local terms energy: -419.337240 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -78.127 flat angles C4'-P-C4' energy: -89.361 flat angles P-C4'-P energy: -58.973 tors. eta vs tors. theta energy: -117.883 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1271.844256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.844256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.270253 (E_RNA) where: Base-Base interactions energy: -873.975 where: short stacking energy: -367.041 Base-Backbone interact. energy: -0.207 local terms energy: -402.088796 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -70.278 flat angles C4'-P-C4' energy: -85.133 flat angles P-C4'-P energy: -64.530 tors. eta vs tors. theta energy: -113.610 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1210.871219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.871219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.207533 (E_RNA) where: Base-Base interactions energy: -821.375 where: short stacking energy: -378.868 Base-Backbone interact. energy: -0.563 local terms energy: -391.269395 where: bonds (distance) C4'-P energy: -70.181 bonds (distance) P-C4' energy: -71.191 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -117.716 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1181.700064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.700064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.155593 (E_RNA) where: Base-Base interactions energy: -816.508 where: short stacking energy: -364.805 Base-Backbone interact. energy: -0.455 local terms energy: -373.192628 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -69.745 flat angles C4'-P-C4' energy: -80.466 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -114.769 Dist. restrs. and SS energy: 8.456 (S_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: 341 Temperature: 1.100000 Total energy: -1142.627958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.627958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.525223 (E_RNA) where: Base-Base interactions energy: -795.917 where: short stacking energy: -320.736 Base-Backbone interact. energy: -1.201 local terms energy: -348.407098 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -72.289 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -95.519 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1118.320678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.320678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.999851 (E_RNA) where: Base-Base interactions energy: -764.980 where: short stacking energy: -315.055 Base-Backbone interact. energy: -2.369 local terms energy: -356.650952 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -75.865 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -99.127 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -963.560456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.560456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.910849 (E_RNA) where: Base-Base interactions energy: -638.942 where: short stacking energy: -281.380 Base-Backbone interact. energy: 1.263 local terms energy: -330.232385 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -84.824 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -952.962977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.962977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.916678 (E_RNA) where: Base-Base interactions energy: -646.182 where: short stacking energy: -295.018 Base-Backbone interact. energy: 0.633 local terms energy: -310.368094 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -74.293 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -910.686221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.686221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.356137 (E_RNA) where: Base-Base interactions energy: -620.407 where: short stacking energy: -252.012 Base-Backbone interact. energy: 3.197 local terms energy: -296.145860 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -73.415 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -926.260600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.260600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.604848 (E_RNA) where: Base-Base interactions energy: -627.827 where: short stacking energy: -251.127 Base-Backbone interact. energy: -4.910 local terms energy: -294.867800 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -67.420 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1303.256264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.256264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.794171 (E_RNA) where: Base-Base interactions energy: -894.127 where: short stacking energy: -382.148 Base-Backbone interact. energy: -1.657 local terms energy: -417.009831 where: bonds (distance) C4'-P energy: -73.265 bonds (distance) P-C4' energy: -75.263 flat angles C4'-P-C4' energy: -83.564 flat angles P-C4'-P energy: -63.246 tors. eta vs tors. theta energy: -121.672 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1268.858321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.858321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.129315 (E_RNA) where: Base-Base interactions energy: -880.136 where: short stacking energy: -383.094 Base-Backbone interact. energy: -0.214 local terms energy: -391.778567 where: bonds (distance) C4'-P energy: -68.029 bonds (distance) P-C4' energy: -71.141 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -53.936 tors. eta vs tors. theta energy: -113.803 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1235.244434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.244434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.371001 (E_RNA) where: Base-Base interactions energy: -831.665 where: short stacking energy: -376.204 Base-Backbone interact. energy: -1.903 local terms energy: -405.803193 where: bonds (distance) C4'-P energy: -79.931 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -84.025 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -119.832 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1194.632209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.632209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.386484 (E_RNA) where: Base-Base interactions energy: -815.648 where: short stacking energy: -355.016 Base-Backbone interact. energy: 3.148 local terms energy: -394.886491 where: bonds (distance) C4'-P energy: -74.061 bonds (distance) P-C4' energy: -72.270 flat angles C4'-P-C4' energy: -85.476 flat angles P-C4'-P energy: -54.795 tors. eta vs tors. theta energy: -108.284 Dist. restrs. and SS energy: 12.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1147.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.954656 (E_RNA) where: Base-Base interactions energy: -790.503 where: short stacking energy: -333.944 Base-Backbone interact. energy: -0.968 local terms energy: -361.484057 where: bonds (distance) C4'-P energy: -73.668 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -81.874 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -95.324 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1110.244699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.244699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.251454 (E_RNA) where: Base-Base interactions energy: -768.256 where: short stacking energy: -300.285 Base-Backbone interact. energy: -0.776 local terms energy: -345.219314 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -70.539 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -86.476 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1022.357838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.357838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.031477 (E_RNA) where: Base-Base interactions energy: -699.132 where: short stacking energy: -287.909 Base-Backbone interact. energy: 2.383 local terms energy: -327.282080 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -70.211 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -986.526701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.526701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.099053 (E_RNA) where: Base-Base interactions energy: -658.440 where: short stacking energy: -291.670 Base-Backbone interact. energy: 0.519 local terms energy: -331.177306 where: bonds (distance) C4'-P energy: -59.997 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -75.767 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -79.179 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -946.028461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.028461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.399841 (E_RNA) where: Base-Base interactions energy: -647.362 where: short stacking energy: -262.079 Base-Backbone interact. energy: -3.152 local terms energy: -302.885833 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -81.139 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -935.816950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.816950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.138757 (E_RNA) where: Base-Base interactions energy: -652.011 where: short stacking energy: -275.681 Base-Backbone interact. energy: -1.095 local terms energy: -285.032545 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1304.516250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.516250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.154227 (E_RNA) where: Base-Base interactions energy: -919.831 where: short stacking energy: -393.220 Base-Backbone interact. energy: 0.367 local terms energy: -393.690418 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -70.631 flat angles C4'-P-C4' energy: -83.991 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -116.396 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1259.964015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.964015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.574784 (E_RNA) where: Base-Base interactions energy: -885.703 where: short stacking energy: -376.741 Base-Backbone interact. energy: 0.197 local terms energy: -378.068486 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -86.498 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -106.340 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1245.055503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.055503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.541375 (E_RNA) where: Base-Base interactions energy: -860.132 where: short stacking energy: -403.040 Base-Backbone interact. energy: -0.795 local terms energy: -387.614745 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -75.706 flat angles C4'-P-C4' energy: -81.030 flat angles P-C4'-P energy: -55.237 tors. eta vs tors. theta energy: -120.213 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1198.154915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.154915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.407112 (E_RNA) where: Base-Base interactions energy: -823.959 where: short stacking energy: -366.453 Base-Backbone interact. energy: -1.111 local terms energy: -384.337505 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -78.024 flat angles C4'-P-C4' energy: -85.858 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -102.243 Dist. restrs. and SS energy: 11.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1157.629843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.629843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.989410 (E_RNA) where: Base-Base interactions energy: -798.484 where: short stacking energy: -346.423 Base-Backbone interact. energy: 0.222 local terms energy: -363.727639 where: bonds (distance) C4'-P energy: -71.034 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -56.163 tors. eta vs tors. theta energy: -105.072 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1087.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.408307 (E_RNA) where: Base-Base interactions energy: -742.894 where: short stacking energy: -301.774 Base-Backbone interact. energy: -2.350 local terms energy: -346.164009 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -69.828 flat angles C4'-P-C4' energy: -80.311 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -87.586 Dist. restrs. and SS energy: 4.365 (S_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: 343 Temperature: 1.200000 Total energy: -988.586954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.586954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.153768 (E_RNA) where: Base-Base interactions energy: -663.486 where: short stacking energy: -308.956 Base-Backbone interact. energy: -0.924 local terms energy: -328.743427 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -72.274 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -90.420 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1020.283751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.283751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.344712 (E_RNA) where: Base-Base interactions energy: -680.986 where: short stacking energy: -295.329 Base-Backbone interact. energy: -1.070 local terms energy: -340.289346 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -91.253 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -955.469531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.469531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.357333 (E_RNA) where: Base-Base interactions energy: -661.214 where: short stacking energy: -288.033 Base-Backbone interact. energy: -2.114 local terms energy: -296.028949 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -89.340 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -949.772571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.772571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.320705 (E_RNA) where: Base-Base interactions energy: -636.895 where: short stacking energy: -265.278 Base-Backbone interact. energy: 2.048 local terms energy: -316.473915 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -78.708 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1313.765705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.765705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.784223 (E_RNA) where: Base-Base interactions energy: -905.864 where: short stacking energy: -398.045 Base-Backbone interact. energy: -1.391 local terms energy: -415.529940 where: bonds (distance) C4'-P energy: -71.026 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -66.258 tors. eta vs tors. theta energy: -121.691 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1278.838710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.838710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.502426 (E_RNA) where: Base-Base interactions energy: -877.912 where: short stacking energy: -375.129 Base-Backbone interact. energy: -1.419 local terms energy: -406.171096 where: bonds (distance) C4'-P energy: -74.838 bonds (distance) P-C4' energy: -76.429 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -61.566 tors. eta vs tors. theta energy: -109.895 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1210.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.697209 (E_RNA) where: Base-Base interactions energy: -806.909 where: short stacking energy: -344.434 Base-Backbone interact. energy: -1.162 local terms energy: -406.625551 where: bonds (distance) C4'-P energy: -83.822 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -90.507 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -113.949 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1206.875822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.875822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.178119 (E_RNA) where: Base-Base interactions energy: -832.232 where: short stacking energy: -384.884 Base-Backbone interact. energy: -0.850 local terms energy: -382.096430 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -83.191 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -115.176 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1148.732170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.732170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.061965 (E_RNA) where: Base-Base interactions energy: -786.995 where: short stacking energy: -315.953 Base-Backbone interact. energy: -0.579 local terms energy: -364.488317 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -75.340 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -100.512 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1102.259546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.259546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.252852 (E_RNA) where: Base-Base interactions energy: -765.781 where: short stacking energy: -310.714 Base-Backbone interact. energy: -0.972 local terms energy: -340.500207 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -93.611 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1011.312990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.312990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.924469 (E_RNA) where: Base-Base interactions energy: -693.564 where: short stacking energy: -283.930 Base-Backbone interact. energy: 0.796 local terms energy: -321.156221 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -77.226 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -82.545 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -954.019617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.019617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.645251 (E_RNA) where: Base-Base interactions energy: -639.943 where: short stacking energy: -260.610 Base-Backbone interact. energy: -0.807 local terms energy: -315.895740 where: bonds (distance) C4'-P energy: -63.200 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -55.497 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -972.352659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.352659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.805517 (E_RNA) where: Base-Base interactions energy: -659.043 where: short stacking energy: -284.517 Base-Backbone interact. energy: -2.344 local terms energy: -314.418532 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -89.149 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -889.408880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.408880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.350715 (E_RNA) where: Base-Base interactions energy: -630.669 where: short stacking energy: -255.959 Base-Backbone interact. energy: -1.023 local terms energy: -260.659051 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -69.079 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1311.705296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.705296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.559063 (E_RNA) where: Base-Base interactions energy: -915.616 where: short stacking energy: -385.114 Base-Backbone interact. energy: -1.631 local terms energy: -403.311486 where: bonds (distance) C4'-P energy: -75.767 bonds (distance) P-C4' energy: -77.027 flat angles C4'-P-C4' energy: -81.813 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -115.677 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1273.426090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.426090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.202244 (E_RNA) where: Base-Base interactions energy: -878.506 where: short stacking energy: -387.937 Base-Backbone interact. energy: -0.386 local terms energy: -403.310861 where: bonds (distance) C4'-P energy: -78.645 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -87.869 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -112.544 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1229.492218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.917540 (E_RNA) where: Base-Base interactions energy: -830.770 where: short stacking energy: -375.946 Base-Backbone interact. energy: -1.165 local terms energy: -400.982760 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -76.790 flat angles C4'-P-C4' energy: -82.026 flat angles P-C4'-P energy: -54.867 tors. eta vs tors. theta energy: -116.546 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1177.843235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.843235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.746926 (E_RNA) where: Base-Base interactions energy: -806.505 where: short stacking energy: -353.294 Base-Backbone interact. energy: -1.676 local terms energy: -377.565479 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -116.679 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1143.553633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.553633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.254749 (E_RNA) where: Base-Base interactions energy: -792.737 where: short stacking energy: -352.141 Base-Backbone interact. energy: -0.571 local terms energy: -354.946022 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -76.345 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -106.003 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1123.609157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.609157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.828494 (E_RNA) where: Base-Base interactions energy: -768.362 where: short stacking energy: -310.266 Base-Backbone interact. energy: -1.763 local terms energy: -364.703179 where: bonds (distance) C4'-P energy: -80.682 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -85.190 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -99.681 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1012.563966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.563966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.663053 (E_RNA) where: Base-Base interactions energy: -684.601 where: short stacking energy: -293.321 Base-Backbone interact. energy: -2.491 local terms energy: -328.570968 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -73.887 flat angles C4'-P-C4' energy: -73.085 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -84.625 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -968.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.805482 (E_RNA) where: Base-Base interactions energy: -643.515 where: short stacking energy: -283.565 Base-Backbone interact. energy: -0.505 local terms energy: -326.785409 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -927.090106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.090106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.263488 (E_RNA) where: Base-Base interactions energy: -630.966 where: short stacking energy: -269.568 Base-Backbone interact. energy: -0.189 local terms energy: -299.108170 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -70.418 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -919.124363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.124363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.174419 (E_RNA) where: Base-Base interactions energy: -651.762 where: short stacking energy: -254.538 Base-Backbone interact. energy: -1.037 local terms energy: -270.375322 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1314.892963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.892963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.375376 (E_RNA) where: Base-Base interactions energy: -921.685 where: short stacking energy: -396.950 Base-Backbone interact. energy: -1.157 local terms energy: -400.533788 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -75.037 flat angles C4'-P-C4' energy: -87.513 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -118.735 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1276.566249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.566249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.753635 (E_RNA) where: Base-Base interactions energy: -874.934 where: short stacking energy: -384.191 Base-Backbone interact. energy: -0.310 local terms energy: -408.510023 where: bonds (distance) C4'-P energy: -69.439 bonds (distance) P-C4' energy: -72.227 flat angles C4'-P-C4' energy: -86.025 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -121.016 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1219.321008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.321008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.109086 (E_RNA) where: Base-Base interactions energy: -821.772 where: short stacking energy: -364.817 Base-Backbone interact. energy: -1.814 local terms energy: -398.523133 where: bonds (distance) C4'-P energy: -65.991 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -121.773 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1184.836985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.836985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.028683 (E_RNA) where: Base-Base interactions energy: -811.694 where: short stacking energy: -351.355 Base-Backbone interact. energy: -0.970 local terms energy: -381.364638 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -68.989 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -104.344 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1177.069474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.069474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.124088 (E_RNA) where: Base-Base interactions energy: -823.662 where: short stacking energy: -364.577 Base-Backbone interact. energy: -0.694 local terms energy: -356.767853 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -99.174 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1118.094964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.094964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.457141 (E_RNA) where: Base-Base interactions energy: -772.742 where: short stacking energy: -332.809 Base-Backbone interact. energy: 0.935 local terms energy: -352.650201 where: bonds (distance) C4'-P energy: -64.405 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -81.797 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -98.113 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1043.009302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.009302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.677593 (E_RNA) where: Base-Base interactions energy: -727.892 where: short stacking energy: -316.806 Base-Backbone interact. energy: -0.754 local terms energy: -322.032060 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -80.425 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -89.705 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -949.027267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.027267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.084276 (E_RNA) where: Base-Base interactions energy: -637.364 where: short stacking energy: -257.307 Base-Backbone interact. energy: -1.368 local terms energy: -312.352146 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -71.422 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -941.003120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.003120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.558889 (E_RNA) where: Base-Base interactions energy: -642.514 where: short stacking energy: -278.460 Base-Backbone interact. energy: -1.489 local terms energy: -299.555586 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -77.551 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -886.120022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.120022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.777591 (E_RNA) where: Base-Base interactions energy: -587.121 where: short stacking energy: -250.296 Base-Backbone interact. energy: -1.097 local terms energy: -303.559384 where: bonds (distance) C4'-P energy: -71.289 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1313.709416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.709416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.290106 (E_RNA) where: Base-Base interactions energy: -898.094 where: short stacking energy: -386.710 Base-Backbone interact. energy: -0.419 local terms energy: -423.777238 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -80.456 flat angles C4'-P-C4' energy: -94.149 flat angles P-C4'-P energy: -55.231 tors. eta vs tors. theta energy: -119.757 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1256.222650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.222650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.902833 (E_RNA) where: Base-Base interactions energy: -863.237 where: short stacking energy: -372.089 Base-Backbone interact. energy: -0.906 local terms energy: -401.760192 where: bonds (distance) C4'-P energy: -71.319 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -84.457 flat angles P-C4'-P energy: -65.129 tors. eta vs tors. theta energy: -117.505 Dist. restrs. and SS energy: 9.680 (S_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: 347 Temperature: 1.000000 Total energy: -1205.741122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.741122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.806035 (E_RNA) where: Base-Base interactions energy: -807.786 where: short stacking energy: -356.971 Base-Backbone interact. energy: 0.487 local terms energy: -401.506298 where: bonds (distance) C4'-P energy: -73.559 bonds (distance) P-C4' energy: -74.484 flat angles C4'-P-C4' energy: -84.356 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -109.583 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1185.392004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.392004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.574979 (E_RNA) where: Base-Base interactions energy: -821.495 where: short stacking energy: -352.305 Base-Backbone interact. energy: 0.934 local terms energy: -375.014289 where: bonds (distance) C4'-P energy: -66.802 bonds (distance) P-C4' energy: -77.554 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -105.756 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1174.634048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.634048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.770272 (E_RNA) where: Base-Base interactions energy: -802.974 where: short stacking energy: -337.816 Base-Backbone interact. energy: -0.986 local terms energy: -373.810983 where: bonds (distance) C4'-P energy: -65.369 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -77.269 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -102.215 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1129.411039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.411039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.586543 (E_RNA) where: Base-Base interactions energy: -774.134 where: short stacking energy: -340.711 Base-Backbone interact. energy: -1.067 local terms energy: -361.385963 where: bonds (distance) C4'-P energy: -68.375 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -82.571 flat angles P-C4'-P energy: -51.163 tors. eta vs tors. theta energy: -95.239 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1031.847675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.847675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.930073 (E_RNA) where: Base-Base interactions energy: -705.749 where: short stacking energy: -314.976 Base-Backbone interact. energy: -0.552 local terms energy: -329.629138 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -75.806 flat angles C4'-P-C4' energy: -70.070 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -94.761 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1001.115271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.115271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.119748 (E_RNA) where: Base-Base interactions energy: -702.344 where: short stacking energy: -285.005 Base-Backbone interact. energy: 0.667 local terms energy: -301.443290 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -912.589915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.589915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.859155 (E_RNA) where: Base-Base interactions energy: -613.119 where: short stacking energy: -244.507 Base-Backbone interact. energy: -1.631 local terms energy: -299.108750 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -75.469 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -899.874782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.874782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.350344 (E_RNA) where: Base-Base interactions energy: -592.590 where: short stacking energy: -260.027 Base-Backbone interact. energy: -0.324 local terms energy: -315.436631 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -72.025 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1328.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.791426 (E_RNA) where: Base-Base interactions energy: -915.976 where: short stacking energy: -398.581 Base-Backbone interact. energy: -3.319 local terms energy: -415.495778 where: bonds (distance) C4'-P energy: -76.286 bonds (distance) P-C4' energy: -69.500 flat angles C4'-P-C4' energy: -90.950 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -120.722 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1276.312508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.312508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.462842 (E_RNA) where: Base-Base interactions energy: -894.216 where: short stacking energy: -395.662 Base-Backbone interact. energy: -0.671 local terms energy: -391.575867 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -75.774 flat angles C4'-P-C4' energy: -89.672 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -107.588 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1237.924013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.924013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.509856 (E_RNA) where: Base-Base interactions energy: -857.357 where: short stacking energy: -367.804 Base-Backbone interact. energy: -2.381 local terms energy: -385.772350 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -74.377 flat angles C4'-P-C4' energy: -83.719 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -110.259 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1159.151757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.151757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.202825 (E_RNA) where: Base-Base interactions energy: -803.367 where: short stacking energy: -357.651 Base-Backbone interact. energy: -1.494 local terms energy: -356.342365 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -74.580 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -98.355 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1164.500067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.500067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.071670 (E_RNA) where: Base-Base interactions energy: -797.863 where: short stacking energy: -354.650 Base-Backbone interact. energy: 1.865 local terms energy: -375.073211 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -104.171 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1104.715096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.715096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.736614 (E_RNA) where: Base-Base interactions energy: -771.951 where: short stacking energy: -310.206 Base-Backbone interact. energy: 0.731 local terms energy: -341.516627 where: bonds (distance) C4'-P energy: -71.267 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -86.362 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1046.196145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.196145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.896638 (E_RNA) where: Base-Base interactions energy: -708.733 where: short stacking energy: -300.935 Base-Backbone interact. energy: 2.684 local terms energy: -347.848004 where: bonds (distance) C4'-P energy: -62.019 bonds (distance) P-C4' energy: -67.365 flat angles C4'-P-C4' energy: -69.954 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -101.798 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -987.652972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.652972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.641611 (E_RNA) where: Base-Base interactions energy: -667.833 where: short stacking energy: -278.684 Base-Backbone interact. energy: 0.769 local terms energy: -324.577484 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -80.992 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -882.686307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.686307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.058149 (E_RNA) where: Base-Base interactions energy: -601.767 where: short stacking energy: -252.476 Base-Backbone interact. energy: 4.090 local terms energy: -288.381028 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -858.691956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.691956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.196859 (E_RNA) where: Base-Base interactions energy: -576.172 where: short stacking energy: -248.095 Base-Backbone interact. energy: -0.665 local terms energy: -288.359843 where: bonds (distance) C4'-P energy: -66.157 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1301.558528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.558528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.710530 (E_RNA) where: Base-Base interactions energy: -901.582 where: short stacking energy: -390.554 Base-Backbone interact. energy: -1.074 local terms energy: -410.054610 where: bonds (distance) C4'-P energy: -78.681 bonds (distance) P-C4' energy: -69.171 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -61.195 tors. eta vs tors. theta energy: -118.720 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1305.486039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.486039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.488064 (E_RNA) where: Base-Base interactions energy: -906.800 where: short stacking energy: -393.807 Base-Backbone interact. energy: -0.487 local terms energy: -408.200877 where: bonds (distance) C4'-P energy: -72.929 bonds (distance) P-C4' energy: -78.900 flat angles C4'-P-C4' energy: -79.332 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -115.448 Dist. restrs. and SS energy: 10.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1240.527871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.527871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.329205 (E_RNA) where: Base-Base interactions energy: -857.318 where: short stacking energy: -378.180 Base-Backbone interact. energy: 0.193 local terms energy: -391.204421 where: bonds (distance) C4'-P energy: -70.307 bonds (distance) P-C4' energy: -75.473 flat angles C4'-P-C4' energy: -72.767 flat angles P-C4'-P energy: -56.565 tors. eta vs tors. theta energy: -116.094 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1158.564201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.564201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.921342 (E_RNA) where: Base-Base interactions energy: -813.554 where: short stacking energy: -326.562 Base-Backbone interact. energy: -1.109 local terms energy: -349.257605 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -67.995 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -90.325 Dist. restrs. and SS energy: 5.357 (S_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: 349 Temperature: 1.100000 Total energy: -1139.520702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.520702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.177818 (E_RNA) where: Base-Base interactions energy: -783.924 where: short stacking energy: -351.621 Base-Backbone interact. energy: -0.886 local terms energy: -357.367024 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -73.958 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -111.216 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1140.756229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.756229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.414335 (E_RNA) where: Base-Base interactions energy: -809.286 where: short stacking energy: -341.559 Base-Backbone interact. energy: 3.258 local terms energy: -339.385982 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -56.010 tors. eta vs tors. theta energy: -99.688 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1023.509166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.509166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.519471 (E_RNA) where: Base-Base interactions energy: -701.044 where: short stacking energy: -285.934 Base-Backbone interact. energy: -0.943 local terms energy: -329.532237 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -87.128 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -963.604858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.604858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.154626 (E_RNA) where: Base-Base interactions energy: -651.037 where: short stacking energy: -247.602 Base-Backbone interact. energy: -0.917 local terms energy: -313.201519 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -68.573 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -878.820639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.820639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.837742 (E_RNA) where: Base-Base interactions energy: -586.217 where: short stacking energy: -251.501 Base-Backbone interact. energy: -0.949 local terms energy: -297.671259 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -83.408 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -880.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.474899 (E_RNA) where: Base-Base interactions energy: -620.833 where: short stacking energy: -262.273 Base-Backbone interact. energy: 5.122 local terms energy: -270.764053 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -69.745 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1322.296123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.296123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.956524 (E_RNA) where: Base-Base interactions energy: -924.746 where: short stacking energy: -404.274 Base-Backbone interact. energy: -1.179 local terms energy: -407.031555 where: bonds (distance) C4'-P energy: -79.591 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -85.875 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -120.724 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1294.239693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.239693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.579989 (E_RNA) where: Base-Base interactions energy: -900.237 where: short stacking energy: -390.744 Base-Backbone interact. energy: 0.205 local terms energy: -400.547694 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -79.442 flat angles P-C4'-P energy: -60.725 tors. eta vs tors. theta energy: -121.330 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1211.854906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.854906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.235905 (E_RNA) where: Base-Base interactions energy: -844.675 where: short stacking energy: -353.483 Base-Backbone interact. energy: 1.444 local terms energy: -377.004582 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -75.053 flat angles C4'-P-C4' energy: -81.174 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -99.653 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1163.340909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.340909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.302768 (E_RNA) where: Base-Base interactions energy: -801.989 where: short stacking energy: -335.204 Base-Backbone interact. energy: -0.363 local terms energy: -364.950690 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -71.694 flat angles C4'-P-C4' energy: -78.633 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -97.619 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1161.318166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.318166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.330586 (E_RNA) where: Base-Base interactions energy: -804.245 where: short stacking energy: -318.709 Base-Backbone interact. energy: -1.311 local terms energy: -359.774612 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -72.514 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -104.156 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1102.499312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.499312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.321602 (E_RNA) where: Base-Base interactions energy: -742.834 where: short stacking energy: -317.602 Base-Backbone interact. energy: -3.059 local terms energy: -360.428735 where: bonds (distance) C4'-P energy: -74.200 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -98.801 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1004.595312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.595312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.667646 (E_RNA) where: Base-Base interactions energy: -684.658 where: short stacking energy: -298.702 Base-Backbone interact. energy: -0.478 local terms energy: -328.531417 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -73.794 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -968.775651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.775651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.994221 (E_RNA) where: Base-Base interactions energy: -650.787 where: short stacking energy: -286.558 Base-Backbone interact. energy: 0.103 local terms energy: -323.309832 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -67.283 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -53.302 tors. eta vs tors. theta energy: -82.498 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -911.267015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.267015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.007981 (E_RNA) where: Base-Base interactions energy: -612.174 where: short stacking energy: -270.013 Base-Backbone interact. energy: -2.008 local terms energy: -300.826069 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -86.215 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -865.824655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.824655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.252287 (E_RNA) where: Base-Base interactions energy: -608.656 where: short stacking energy: -241.151 Base-Backbone interact. energy: -1.100 local terms energy: -259.495566 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1312.844255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.844255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.513391 (E_RNA) where: Base-Base interactions energy: -900.691 where: short stacking energy: -395.231 Base-Backbone interact. energy: -1.438 local terms energy: -418.384380 where: bonds (distance) C4'-P energy: -76.909 bonds (distance) P-C4' energy: -75.046 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -69.840 tors. eta vs tors. theta energy: -113.247 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1287.244665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.244665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.136006 (E_RNA) where: Base-Base interactions energy: -897.606 where: short stacking energy: -399.143 Base-Backbone interact. energy: -0.054 local terms energy: -397.475903 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -67.687 flat angles C4'-P-C4' energy: -87.809 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -120.267 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1218.011218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.011218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.610326 (E_RNA) where: Base-Base interactions energy: -832.932 where: short stacking energy: -360.682 Base-Backbone interact. energy: -1.350 local terms energy: -393.329080 where: bonds (distance) C4'-P energy: -69.609 bonds (distance) P-C4' energy: -77.642 flat angles C4'-P-C4' energy: -80.631 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -114.806 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1191.677590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.677590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.456850 (E_RNA) where: Base-Base interactions energy: -815.671 where: short stacking energy: -359.068 Base-Backbone interact. energy: -1.798 local terms energy: -378.988050 where: bonds (distance) C4'-P energy: -75.338 bonds (distance) P-C4' energy: -77.554 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -107.803 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1217.007553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.007553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.551734 (E_RNA) where: Base-Base interactions energy: -825.259 where: short stacking energy: -372.141 Base-Backbone interact. energy: -1.187 local terms energy: -394.105824 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -85.931 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -114.374 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1122.710759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.710759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.972174 (E_RNA) where: Base-Base interactions energy: -756.650 where: short stacking energy: -302.906 Base-Backbone interact. energy: 0.355 local terms energy: -370.677176 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -79.873 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -90.245 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -998.077732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.077732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.468627 (E_RNA) where: Base-Base interactions energy: -679.048 where: short stacking energy: -261.957 Base-Backbone interact. energy: -0.860 local terms energy: -325.560659 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -75.232 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1003.894493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.894493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.554431 (E_RNA) where: Base-Base interactions energy: -680.662 where: short stacking energy: -283.294 Base-Backbone interact. energy: -1.950 local terms energy: -324.942160 where: bonds (distance) C4'-P energy: -63.455 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -78.013 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -895.433537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.433537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.706091 (E_RNA) where: Base-Base interactions energy: -587.012 where: short stacking energy: -230.374 Base-Backbone interact. energy: 0.834 local terms energy: -314.528883 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -902.982097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.939061 (E_RNA) where: Base-Base interactions energy: -616.488 where: short stacking energy: -244.515 Base-Backbone interact. energy: -1.280 local terms energy: -290.170632 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -69.086 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1313.752550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.752550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.554097 (E_RNA) where: Base-Base interactions energy: -907.015 where: short stacking energy: -398.233 Base-Backbone interact. energy: -0.983 local terms energy: -414.555718 where: bonds (distance) C4'-P energy: -74.200 bonds (distance) P-C4' energy: -73.371 flat angles C4'-P-C4' energy: -88.617 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -120.937 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1297.208997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.208997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.595663 (E_RNA) where: Base-Base interactions energy: -894.548 where: short stacking energy: -402.449 Base-Backbone interact. energy: -0.826 local terms energy: -410.221587 where: bonds (distance) C4'-P energy: -66.489 bonds (distance) P-C4' energy: -75.909 flat angles C4'-P-C4' energy: -91.003 flat angles P-C4'-P energy: -55.634 tors. eta vs tors. theta energy: -121.186 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1219.770769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.770769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.790581 (E_RNA) where: Base-Base interactions energy: -828.785 where: short stacking energy: -367.551 Base-Backbone interact. energy: -1.748 local terms energy: -393.257337 where: bonds (distance) C4'-P energy: -65.594 bonds (distance) P-C4' energy: -69.537 flat angles C4'-P-C4' energy: -83.671 flat angles P-C4'-P energy: -57.793 tors. eta vs tors. theta energy: -116.662 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1163.484058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.484058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.159733 (E_RNA) where: Base-Base interactions energy: -781.016 where: short stacking energy: -330.114 Base-Backbone interact. energy: -2.391 local terms energy: -385.752375 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -77.892 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -105.804 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1200.538414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.538414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.189504 (E_RNA) where: Base-Base interactions energy: -823.302 where: short stacking energy: -351.341 Base-Backbone interact. energy: 2.571 local terms energy: -383.458857 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -74.053 flat angles P-C4'-P energy: -61.405 tors. eta vs tors. theta energy: -107.193 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1122.812102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.812102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.983450 (E_RNA) where: Base-Base interactions energy: -758.687 where: short stacking energy: -319.900 Base-Backbone interact. energy: -0.978 local terms energy: -368.318739 where: bonds (distance) C4'-P energy: -68.243 bonds (distance) P-C4' energy: -71.179 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -96.880 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1009.610912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.610912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.189490 (E_RNA) where: Base-Base interactions energy: -692.543 where: short stacking energy: -282.112 Base-Backbone interact. energy: 0.631 local terms energy: -321.277628 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -76.015 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -85.501 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1019.869806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.869806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.212261 (E_RNA) where: Base-Base interactions energy: -696.709 where: short stacking energy: -295.978 Base-Backbone interact. energy: 0.649 local terms energy: -329.151932 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -66.501 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -87.329 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -935.224779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.224779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.734001 (E_RNA) where: Base-Base interactions energy: -639.191 where: short stacking energy: -276.931 Base-Backbone interact. energy: -0.978 local terms energy: -299.565131 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -919.297552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.297552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.853653 (E_RNA) where: Base-Base interactions energy: -608.394 where: short stacking energy: -273.828 Base-Backbone interact. energy: 1.115 local terms energy: -319.574881 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1302.842465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.842465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.568607 (E_RNA) where: Base-Base interactions energy: -906.518 where: short stacking energy: -382.179 Base-Backbone interact. energy: 2.618 local terms energy: -407.669328 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -80.390 flat angles C4'-P-C4' energy: -82.776 flat angles P-C4'-P energy: -63.906 tors. eta vs tors. theta energy: -113.443 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1302.826634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.826634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.125770 (E_RNA) where: Base-Base interactions energy: -891.299 where: short stacking energy: -390.952 Base-Backbone interact. energy: -0.583 local terms energy: -415.244613 where: bonds (distance) C4'-P energy: -78.204 bonds (distance) P-C4' energy: -71.115 flat angles C4'-P-C4' energy: -91.489 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -118.092 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1223.641886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.641886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.085200 (E_RNA) where: Base-Base interactions energy: -825.995 where: short stacking energy: -373.752 Base-Backbone interact. energy: -0.998 local terms energy: -401.092166 where: bonds (distance) C4'-P energy: -70.277 bonds (distance) P-C4' energy: -72.366 flat angles C4'-P-C4' energy: -87.101 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -116.803 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1157.764854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.764854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.734919 (E_RNA) where: Base-Base interactions energy: -783.331 where: short stacking energy: -352.323 Base-Backbone interact. energy: -1.993 local terms energy: -384.411106 where: bonds (distance) C4'-P energy: -75.767 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -85.040 flat angles P-C4'-P energy: -55.866 tors. eta vs tors. theta energy: -108.399 Dist. restrs. and SS energy: 11.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1181.534875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.534875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.646604 (E_RNA) where: Base-Base interactions energy: -827.421 where: short stacking energy: -351.234 Base-Backbone interact. energy: 0.297 local terms energy: -358.523040 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -79.436 flat angles P-C4'-P energy: -59.315 tors. eta vs tors. theta energy: -101.347 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1057.138806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.138806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.575583 (E_RNA) where: Base-Base interactions energy: -715.913 where: short stacking energy: -313.770 Base-Backbone interact. energy: -1.063 local terms energy: -344.598873 where: bonds (distance) C4'-P energy: -70.588 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -76.623 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -96.174 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1082.161627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.161627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.941713 (E_RNA) where: Base-Base interactions energy: -719.944 where: short stacking energy: -319.175 Base-Backbone interact. energy: -1.075 local terms energy: -366.922949 where: bonds (distance) C4'-P energy: -73.458 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -60.436 tors. eta vs tors. theta energy: -96.123 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1023.767460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.767460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.561261 (E_RNA) where: Base-Base interactions energy: -701.257 where: short stacking energy: -301.910 Base-Backbone interact. energy: -2.203 local terms energy: -326.101571 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -90.942 Dist. restrs. and SS energy: 5.794 (S_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: 353 Temperature: 1.300000 Total energy: -940.543620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.543620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.375699 (E_RNA) where: Base-Base interactions energy: -652.805 where: short stacking energy: -280.557 Base-Backbone interact. energy: -0.825 local terms energy: -291.746234 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -75.018 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -901.583064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.583064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.582966 (E_RNA) where: Base-Base interactions energy: -594.552 where: short stacking energy: -250.973 Base-Backbone interact. energy: -1.815 local terms energy: -311.216164 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -55.162 tors. eta vs tors. theta energy: -77.628 Dist. restrs. and SS energy: 6.000 (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: 354 Temperature: 0.900000 Total energy: -1322.671571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.671571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.188662 (E_RNA) where: Base-Base interactions energy: -931.218 where: short stacking energy: -388.625 Base-Backbone interact. energy: -0.986 local terms energy: -396.984966 where: bonds (distance) C4'-P energy: -65.043 bonds (distance) P-C4' energy: -67.764 flat angles C4'-P-C4' energy: -87.945 flat angles P-C4'-P energy: -59.654 tors. eta vs tors. theta energy: -116.578 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1306.887127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.887127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.966881 (E_RNA) where: Base-Base interactions energy: -903.042 where: short stacking energy: -381.494 Base-Backbone interact. energy: 5.568 local terms energy: -418.492594 where: bonds (distance) C4'-P energy: -75.868 bonds (distance) P-C4' energy: -81.763 flat angles C4'-P-C4' energy: -89.031 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -114.694 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1205.554791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.554791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.106368 (E_RNA) where: Base-Base interactions energy: -835.375 where: short stacking energy: -369.287 Base-Backbone interact. energy: -0.864 local terms energy: -379.868250 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -66.604 flat angles C4'-P-C4' energy: -81.481 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -117.521 Dist. restrs. and SS energy: 10.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1212.863676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.863676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.846850 (E_RNA) where: Base-Base interactions energy: -840.483 where: short stacking energy: -363.672 Base-Backbone interact. energy: 0.457 local terms energy: -376.820482 where: bonds (distance) C4'-P energy: -73.202 bonds (distance) P-C4' energy: -74.160 flat angles C4'-P-C4' energy: -73.809 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -105.664 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1172.428470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.428470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.676782 (E_RNA) where: Base-Base interactions energy: -831.856 where: short stacking energy: -361.187 Base-Backbone interact. energy: 1.462 local terms energy: -345.283084 where: bonds (distance) C4'-P energy: -67.731 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -49.386 tors. eta vs tors. theta energy: -106.053 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1047.470587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.470587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.242544 (E_RNA) where: Base-Base interactions energy: -709.282 where: short stacking energy: -295.288 Base-Backbone interact. energy: -0.639 local terms energy: -343.320906 where: bonds (distance) C4'-P energy: -67.091 bonds (distance) P-C4' energy: -72.916 flat angles C4'-P-C4' energy: -73.971 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -86.119 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1013.906722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.906722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.573901 (E_RNA) where: Base-Base interactions energy: -692.733 where: short stacking energy: -298.889 Base-Backbone interact. energy: -2.120 local terms energy: -325.721455 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -77.480 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -85.962 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1022.892642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.892642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.450054 (E_RNA) where: Base-Base interactions energy: -689.625 where: short stacking energy: -297.760 Base-Backbone interact. energy: 1.279 local terms energy: -342.103900 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -95.599 Dist. restrs. and SS energy: 7.557 (S_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: 354 Temperature: 1.300000 Total energy: -943.072797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.072797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.020129 (E_RNA) where: Base-Base interactions energy: -635.172 where: short stacking energy: -272.425 Base-Backbone interact. energy: 3.222 local terms energy: -316.069996 where: bonds (distance) C4'-P energy: -59.535 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -885.434835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.434835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.743881 (E_RNA) where: Base-Base interactions energy: -613.007 where: short stacking energy: -266.619 Base-Backbone interact. energy: -1.100 local terms energy: -273.637774 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -67.924 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1332.810192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.810192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.580112 (E_RNA) where: Base-Base interactions energy: -916.498 where: short stacking energy: -392.371 Base-Backbone interact. energy: 1.863 local terms energy: -423.944697 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -77.350 flat angles C4'-P-C4' energy: -88.515 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -120.377 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1294.345666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.345666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.662949 (E_RNA) where: Base-Base interactions energy: -897.196 where: short stacking energy: -411.575 Base-Backbone interact. energy: -0.626 local terms energy: -404.840375 where: bonds (distance) C4'-P energy: -67.412 bonds (distance) P-C4' energy: -81.272 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -117.671 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1178.372874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.372874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.904298 (E_RNA) where: Base-Base interactions energy: -815.319 where: short stacking energy: -360.758 Base-Backbone interact. energy: -1.918 local terms energy: -373.667308 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -57.423 tors. eta vs tors. theta energy: -110.035 Dist. restrs. and SS energy: 12.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1191.638259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.638259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.448779 (E_RNA) where: Base-Base interactions energy: -812.234 where: short stacking energy: -351.737 Base-Backbone interact. energy: -1.406 local terms energy: -381.808730 where: bonds (distance) C4'-P energy: -74.115 bonds (distance) P-C4' energy: -72.666 flat angles C4'-P-C4' energy: -78.715 flat angles P-C4'-P energy: -52.589 tors. eta vs tors. theta energy: -103.725 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1178.784030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.784030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.189443 (E_RNA) where: Base-Base interactions energy: -812.140 where: short stacking energy: -366.931 Base-Backbone interact. energy: -1.065 local terms energy: -371.984049 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -74.347 flat angles C4'-P-C4' energy: -82.234 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -109.652 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1101.642136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.642136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.085435 (E_RNA) where: Base-Base interactions energy: -735.156 where: short stacking energy: -309.367 Base-Backbone interact. energy: 0.176 local terms energy: -371.106051 where: bonds (distance) C4'-P energy: -76.149 bonds (distance) P-C4' energy: -69.279 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -96.335 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1058.386633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.386633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.438851 (E_RNA) where: Base-Base interactions energy: -723.566 where: short stacking energy: -302.651 Base-Backbone interact. energy: -0.313 local terms energy: -340.560348 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -79.226 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -94.431 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -978.843999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.843999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.538998 (E_RNA) where: Base-Base interactions energy: -668.082 where: short stacking energy: -291.677 Base-Backbone interact. energy: 0.414 local terms energy: -316.871287 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -81.051 Dist. restrs. and SS energy: 5.695 (S_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: 355 Temperature: 1.300000 Total energy: -965.465656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.465656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.370550 (E_RNA) where: Base-Base interactions energy: -662.465 where: short stacking energy: -275.488 Base-Backbone interact. energy: -0.058 local terms energy: -308.847857 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -890.986549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.986549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.187095 (E_RNA) where: Base-Base interactions energy: -597.463 where: short stacking energy: -261.867 Base-Backbone interact. energy: -0.684 local terms energy: -297.039996 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -79.703 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1310.130179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.130179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.759693 (E_RNA) where: Base-Base interactions energy: -900.152 where: short stacking energy: -375.289 Base-Backbone interact. energy: -1.283 local terms energy: -415.323966 where: bonds (distance) C4'-P energy: -78.329 bonds (distance) P-C4' energy: -79.178 flat angles C4'-P-C4' energy: -87.027 flat angles P-C4'-P energy: -62.325 tors. eta vs tors. theta energy: -108.464 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1291.917666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.917666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.997803 (E_RNA) where: Base-Base interactions energy: -884.909 where: short stacking energy: -382.591 Base-Backbone interact. energy: -0.625 local terms energy: -415.463726 where: bonds (distance) C4'-P energy: -72.377 bonds (distance) P-C4' energy: -73.945 flat angles C4'-P-C4' energy: -86.693 flat angles P-C4'-P energy: -63.626 tors. eta vs tors. theta energy: -118.823 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1201.241090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.241090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.383027 (E_RNA) where: Base-Base interactions energy: -839.584 where: short stacking energy: -344.804 Base-Backbone interact. energy: -3.685 local terms energy: -367.114472 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -58.566 tors. eta vs tors. theta energy: -100.013 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1204.717101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.717101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.020302 (E_RNA) where: Base-Base interactions energy: -815.145 where: short stacking energy: -348.620 Base-Backbone interact. energy: -0.884 local terms energy: -391.990706 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -71.084 flat angles C4'-P-C4' energy: -85.326 flat angles P-C4'-P energy: -57.576 tors. eta vs tors. theta energy: -108.689 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1190.484589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.484589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.876990 (E_RNA) where: Base-Base interactions energy: -818.309 where: short stacking energy: -351.472 Base-Backbone interact. energy: -1.070 local terms energy: -375.497871 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -82.342 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -112.033 Dist. restrs. and SS energy: 4.392 (S_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: 356 Temperature: 1.150000 Total energy: -1087.296561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.296561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.479825 (E_RNA) where: Base-Base interactions energy: -735.076 where: short stacking energy: -312.231 Base-Backbone interact. energy: -0.825 local terms energy: -354.578712 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -101.089 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1056.401415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.401415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.375731 (E_RNA) where: Base-Base interactions energy: -707.476 where: short stacking energy: -286.214 Base-Backbone interact. energy: -1.820 local terms energy: -354.079502 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -75.751 flat angles C4'-P-C4' energy: -71.689 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -978.176168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.176168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.343353 (E_RNA) where: Base-Base interactions energy: -676.067 where: short stacking energy: -281.058 Base-Backbone interact. energy: -0.354 local terms energy: -303.922967 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -931.180749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.180749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.843300 (E_RNA) where: Base-Base interactions energy: -640.658 where: short stacking energy: -271.057 Base-Backbone interact. energy: 0.758 local terms energy: -296.943629 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -65.040 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -80.642 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -871.321344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.910281 (E_RNA) where: Base-Base interactions energy: -581.410 where: short stacking energy: -230.793 Base-Backbone interact. energy: 0.363 local terms energy: -291.862702 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1321.297087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.297087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.854407 (E_RNA) where: Base-Base interactions energy: -911.762 where: short stacking energy: -386.395 Base-Backbone interact. energy: 1.067 local terms energy: -419.158535 where: bonds (distance) C4'-P energy: -74.188 bonds (distance) P-C4' energy: -76.845 flat angles C4'-P-C4' energy: -89.220 flat angles P-C4'-P energy: -59.027 tors. eta vs tors. theta energy: -119.879 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1261.725740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.725740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.152811 (E_RNA) where: Base-Base interactions energy: -877.028 where: short stacking energy: -384.619 Base-Backbone interact. energy: -1.424 local terms energy: -392.700999 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -75.714 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -115.298 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1239.079573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.079573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.595549 (E_RNA) where: Base-Base interactions energy: -840.999 where: short stacking energy: -368.799 Base-Backbone interact. energy: -1.863 local terms energy: -408.733432 where: bonds (distance) C4'-P energy: -65.604 bonds (distance) P-C4' energy: -71.817 flat angles C4'-P-C4' energy: -93.591 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -120.715 Dist. restrs. and SS energy: 12.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1210.964328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.964328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.352420 (E_RNA) where: Base-Base interactions energy: -826.314 where: short stacking energy: -351.694 Base-Backbone interact. energy: 2.503 local terms energy: -390.541265 where: bonds (distance) C4'-P energy: -64.004 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -86.511 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -102.429 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1135.464784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.464784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.859664 (E_RNA) where: Base-Base interactions energy: -768.952 where: short stacking energy: -333.810 Base-Backbone interact. energy: -0.551 local terms energy: -371.356268 where: bonds (distance) C4'-P energy: -70.242 bonds (distance) P-C4' energy: -79.086 flat angles C4'-P-C4' energy: -72.196 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -100.765 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1087.396756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.396756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.725984 (E_RNA) where: Base-Base interactions energy: -752.044 where: short stacking energy: -323.388 Base-Backbone interact. energy: -0.911 local terms energy: -347.770359 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -75.151 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -96.547 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1031.817640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.817640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.628119 (E_RNA) where: Base-Base interactions energy: -694.146 where: short stacking energy: -269.126 Base-Backbone interact. energy: -0.554 local terms energy: -341.928228 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -65.210 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -89.259 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -953.221728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.221728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.125416 (E_RNA) where: Base-Base interactions energy: -642.072 where: short stacking energy: -261.091 Base-Backbone interact. energy: -1.384 local terms energy: -310.669570 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -907.791890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.791890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.511870 (E_RNA) where: Base-Base interactions energy: -603.491 where: short stacking energy: -249.278 Base-Backbone interact. energy: 3.005 local terms energy: -310.026020 where: bonds (distance) C4'-P energy: -67.139 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -918.229865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.229865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.244451 (E_RNA) where: Base-Base interactions energy: -593.938 where: short stacking energy: -255.237 Base-Backbone interact. energy: -1.920 local terms energy: -326.387039 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -67.505 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1323.140344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.140344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.113347 (E_RNA) where: Base-Base interactions energy: -900.750 where: short stacking energy: -381.490 Base-Backbone interact. energy: -0.040 local terms energy: -431.323596 where: bonds (distance) C4'-P energy: -77.384 bonds (distance) P-C4' energy: -80.093 flat angles C4'-P-C4' energy: -88.971 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -120.831 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1286.495611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.495611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.896879 (E_RNA) where: Base-Base interactions energy: -883.055 where: short stacking energy: -376.508 Base-Backbone interact. energy: 4.041 local terms energy: -416.883428 where: bonds (distance) C4'-P energy: -77.490 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -71.255 tors. eta vs tors. theta energy: -112.606 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1265.970939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.970939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.471463 (E_RNA) where: Base-Base interactions energy: -873.777 where: short stacking energy: -361.142 Base-Backbone interact. energy: -0.038 local terms energy: -394.656794 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -75.823 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -62.055 tors. eta vs tors. theta energy: -103.673 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1196.199043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.199043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.355129 (E_RNA) where: Base-Base interactions energy: -813.417 where: short stacking energy: -344.356 Base-Backbone interact. energy: -1.380 local terms energy: -392.558143 where: bonds (distance) C4'-P energy: -75.903 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -80.622 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -108.638 Dist. restrs. and SS energy: 11.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1168.888129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.888129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.380722 (E_RNA) where: Base-Base interactions energy: -798.573 where: short stacking energy: -334.070 Base-Backbone interact. energy: -0.427 local terms energy: -373.380859 where: bonds (distance) C4'-P energy: -71.824 bonds (distance) P-C4' energy: -70.831 flat angles C4'-P-C4' energy: -77.839 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -107.019 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1102.268990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.268990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.276613 (E_RNA) where: Base-Base interactions energy: -758.895 where: short stacking energy: -328.697 Base-Backbone interact. energy: 0.451 local terms energy: -353.832600 where: bonds (distance) C4'-P energy: -68.471 bonds (distance) P-C4' energy: -64.511 flat angles C4'-P-C4' energy: -81.199 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -96.254 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1001.682150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.682150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.499464 (E_RNA) where: Base-Base interactions energy: -674.903 where: short stacking energy: -285.804 Base-Backbone interact. energy: -0.728 local terms energy: -330.868756 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -85.742 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -980.877620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.877620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.104029 (E_RNA) where: Base-Base interactions energy: -690.537 where: short stacking energy: -295.859 Base-Backbone interact. energy: -1.331 local terms energy: -290.236299 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -89.609 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -947.983445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.983445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.757314 (E_RNA) where: Base-Base interactions energy: -647.519 where: short stacking energy: -285.416 Base-Backbone interact. energy: -1.088 local terms energy: -300.150994 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -844.828046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.828046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.495283 (E_RNA) where: Base-Base interactions energy: -565.642 where: short stacking energy: -245.235 Base-Backbone interact. energy: -0.575 local terms energy: -281.278717 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -73.676 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1321.756854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.756854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.716993 (E_RNA) where: Base-Base interactions energy: -917.595 where: short stacking energy: -383.354 Base-Backbone interact. energy: -0.291 local terms energy: -411.831476 where: bonds (distance) C4'-P energy: -76.816 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -86.880 flat angles P-C4'-P energy: -67.612 tors. eta vs tors. theta energy: -115.301 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1304.476294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.476294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.812964 (E_RNA) where: Base-Base interactions energy: -895.748 where: short stacking energy: -385.911 Base-Backbone interact. energy: -0.840 local terms energy: -417.225497 where: bonds (distance) C4'-P energy: -80.909 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -81.683 flat angles P-C4'-P energy: -57.475 tors. eta vs tors. theta energy: -120.197 Dist. restrs. and SS energy: 9.337 (S_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: 359 Temperature: 1.000000 Total energy: -1250.283618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.283618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.795175 (E_RNA) where: Base-Base interactions energy: -871.556 where: short stacking energy: -353.287 Base-Backbone interact. energy: 0.274 local terms energy: -382.513283 where: bonds (distance) C4'-P energy: -78.655 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -82.640 flat angles P-C4'-P energy: -56.326 tors. eta vs tors. theta energy: -103.364 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1186.938802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.938802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.930188 (E_RNA) where: Base-Base interactions energy: -791.061 where: short stacking energy: -341.986 Base-Backbone interact. energy: -1.001 local terms energy: -396.868148 where: bonds (distance) C4'-P energy: -77.022 bonds (distance) P-C4' energy: -77.986 flat angles C4'-P-C4' energy: -90.120 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -100.789 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1141.195543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.195543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.183706 (E_RNA) where: Base-Base interactions energy: -784.764 where: short stacking energy: -338.235 Base-Backbone interact. energy: -2.054 local terms energy: -366.365953 where: bonds (distance) C4'-P energy: -76.656 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -76.235 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -102.773 Dist. restrs. and SS energy: 11.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1085.239161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.239161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.714894 (E_RNA) where: Base-Base interactions energy: -735.690 where: short stacking energy: -328.307 Base-Backbone interact. energy: -0.489 local terms energy: -356.536277 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -81.056 flat angles P-C4'-P energy: -59.432 tors. eta vs tors. theta energy: -96.115 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -987.649843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.649843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.892845 (E_RNA) where: Base-Base interactions energy: -651.089 where: short stacking energy: -277.239 Base-Backbone interact. energy: 3.865 local terms energy: -343.668903 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -73.797 flat angles P-C4'-P energy: -62.392 tors. eta vs tors. theta energy: -80.094 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -965.381789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.381789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.950314 (E_RNA) where: Base-Base interactions energy: -668.274 where: short stacking energy: -282.150 Base-Backbone interact. energy: 0.810 local terms energy: -299.486330 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -71.278 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -926.291942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.291942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.137176 (E_RNA) where: Base-Base interactions energy: -632.874 where: short stacking energy: -252.463 Base-Backbone interact. energy: -1.722 local terms energy: -293.542012 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -63.240 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -816.603203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.603203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.303393 (E_RNA) where: Base-Base interactions energy: -559.970 where: short stacking energy: -240.900 Base-Backbone interact. energy: 1.099 local terms energy: -264.432754 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -67.904 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1321.018652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.018652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.216489 (E_RNA) where: Base-Base interactions energy: -920.768 where: short stacking energy: -409.787 Base-Backbone interact. energy: -0.878 local terms energy: -407.571101 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -78.339 flat angles C4'-P-C4' energy: -82.131 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -122.377 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1301.390067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.390067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.399883 (E_RNA) where: Base-Base interactions energy: -905.443 where: short stacking energy: -375.272 Base-Backbone interact. energy: -2.195 local terms energy: -403.762320 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -84.317 flat angles P-C4'-P energy: -67.340 tors. eta vs tors. theta energy: -121.819 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1238.453312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.453312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.349695 (E_RNA) where: Base-Base interactions energy: -855.312 where: short stacking energy: -374.705 Base-Backbone interact. energy: -1.075 local terms energy: -384.962803 where: bonds (distance) C4'-P energy: -72.762 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -118.762 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1232.004151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.004151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.016452 (E_RNA) where: Base-Base interactions energy: -874.417 where: short stacking energy: -376.893 Base-Backbone interact. energy: 0.153 local terms energy: -363.751810 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -81.456 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -103.199 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1130.717742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.717742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.835560 (E_RNA) where: Base-Base interactions energy: -780.714 where: short stacking energy: -325.948 Base-Backbone interact. energy: -0.895 local terms energy: -360.226283 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -74.523 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -94.107 Dist. restrs. and SS energy: 11.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1083.831220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.831220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.944562 (E_RNA) where: Base-Base interactions energy: -720.918 where: short stacking energy: -313.652 Base-Backbone interact. energy: -0.917 local terms energy: -370.109186 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -84.165 flat angles P-C4'-P energy: -56.361 tors. eta vs tors. theta energy: -97.761 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1014.325956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.325956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.060945 (E_RNA) where: Base-Base interactions energy: -672.350 where: short stacking energy: -301.362 Base-Backbone interact. energy: 0.166 local terms energy: -342.876886 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -98.603 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -989.741943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.741943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.226694 (E_RNA) where: Base-Base interactions energy: -668.389 where: short stacking energy: -283.600 Base-Backbone interact. energy: -1.139 local terms energy: -323.699645 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -77.626 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -918.871822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.871822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.230663 (E_RNA) where: Base-Base interactions energy: -644.182 where: short stacking energy: -273.167 Base-Backbone interact. energy: -0.603 local terms energy: -277.445773 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -81.192 Dist. restrs. and SS energy: 3.359 (S_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: 360 Temperature: 1.350000 Total energy: -849.910482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.910482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.483079 (E_RNA) where: Base-Base interactions energy: -571.935 where: short stacking energy: -249.313 Base-Backbone interact. energy: 1.893 local terms energy: -289.440390 where: bonds (distance) C4'-P energy: -71.447 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -74.533 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1327.753327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.753327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.482741 (E_RNA) where: Base-Base interactions energy: -930.447 where: short stacking energy: -409.128 Base-Backbone interact. energy: 1.459 local terms energy: -407.495037 where: bonds (distance) C4'-P energy: -73.207 bonds (distance) P-C4' energy: -80.285 flat angles C4'-P-C4' energy: -82.488 flat angles P-C4'-P energy: -54.109 tors. eta vs tors. theta energy: -117.407 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1277.950147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.950147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.146231 (E_RNA) where: Base-Base interactions energy: -897.247 where: short stacking energy: -367.592 Base-Backbone interact. energy: -1.336 local terms energy: -385.562461 where: bonds (distance) C4'-P energy: -70.940 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -76.315 flat angles P-C4'-P energy: -60.443 tors. eta vs tors. theta energy: -106.278 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1229.811894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.811894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.183602 (E_RNA) where: Base-Base interactions energy: -835.590 where: short stacking energy: -370.887 Base-Backbone interact. energy: -0.094 local terms energy: -398.500076 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -76.944 flat angles C4'-P-C4' energy: -76.790 flat angles P-C4'-P energy: -59.158 tors. eta vs tors. theta energy: -109.185 Dist. restrs. and SS energy: 4.372 (S_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: 361 Temperature: 1.050000 Total energy: -1212.978082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.978082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.838707 (E_RNA) where: Base-Base interactions energy: -845.522 where: short stacking energy: -346.113 Base-Backbone interact. energy: -1.196 local terms energy: -370.120095 where: bonds (distance) C4'-P energy: -76.434 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -97.740 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1109.823561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.823561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.846777 (E_RNA) where: Base-Base interactions energy: -786.255 where: short stacking energy: -322.493 Base-Backbone interact. energy: 4.723 local terms energy: -340.314958 where: bonds (distance) C4'-P energy: -70.605 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -88.713 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1097.823329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.823329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.659816 (E_RNA) where: Base-Base interactions energy: -756.889 where: short stacking energy: -324.084 Base-Backbone interact. energy: -0.193 local terms energy: -348.578458 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -100.078 Dist. restrs. and SS energy: 7.836 (S_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: 361 Temperature: 1.200000 Total energy: -1026.928155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.928155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.497909 (E_RNA) where: Base-Base interactions energy: -678.048 where: short stacking energy: -291.427 Base-Backbone interact. energy: -2.148 local terms energy: -348.301490 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -66.464 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -97.464 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -994.119765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.119765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.310867 (E_RNA) where: Base-Base interactions energy: -662.926 where: short stacking energy: -265.048 Base-Backbone interact. energy: -0.348 local terms energy: -333.037404 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -55.648 tors. eta vs tors. theta energy: -81.002 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -956.214901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.214901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.335414 (E_RNA) where: Base-Base interactions energy: -637.956 where: short stacking energy: -288.551 Base-Backbone interact. energy: -1.095 local terms energy: -319.284396 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -50.542 tors. eta vs tors. theta energy: -91.680 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -877.343626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.343626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.341710 (E_RNA) where: Base-Base interactions energy: -608.833 where: short stacking energy: -254.289 Base-Backbone interact. energy: 1.226 local terms energy: -274.734830 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1335.262826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.262826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.805226 (E_RNA) where: Base-Base interactions energy: -928.605 where: short stacking energy: -389.794 Base-Backbone interact. energy: -0.895 local terms energy: -413.305793 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -81.297 flat angles C4'-P-C4' energy: -85.531 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -116.464 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1288.607778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.607778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.531550 (E_RNA) where: Base-Base interactions energy: -877.523 where: short stacking energy: -366.268 Base-Backbone interact. energy: 0.485 local terms energy: -417.493850 where: bonds (distance) C4'-P energy: -80.227 bonds (distance) P-C4' energy: -76.576 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -57.691 tors. eta vs tors. theta energy: -120.749 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1245.013615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.013615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.080632 (E_RNA) where: Base-Base interactions energy: -868.589 where: short stacking energy: -363.138 Base-Backbone interact. energy: -1.278 local terms energy: -379.213800 where: bonds (distance) C4'-P energy: -63.719 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -85.486 flat angles P-C4'-P energy: -54.928 tors. eta vs tors. theta energy: -106.223 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1208.006280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.006280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.671196 (E_RNA) where: Base-Base interactions energy: -836.874 where: short stacking energy: -345.609 Base-Backbone interact. energy: 2.009 local terms energy: -377.805929 where: bonds (distance) C4'-P energy: -69.360 bonds (distance) P-C4' energy: -70.256 flat angles C4'-P-C4' energy: -78.250 flat angles P-C4'-P energy: -54.109 tors. eta vs tors. theta energy: -105.830 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1128.574834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.574834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.876443 (E_RNA) where: Base-Base interactions energy: -784.537 where: short stacking energy: -321.716 Base-Backbone interact. energy: 1.517 local terms energy: -353.855879 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -69.306 flat angles C4'-P-C4' energy: -78.886 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -107.992 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1094.972534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.972534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.173611 (E_RNA) where: Base-Base interactions energy: -749.850 where: short stacking energy: -321.071 Base-Backbone interact. energy: -0.517 local terms energy: -351.806188 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -104.230 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1076.280721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.280721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.651648 (E_RNA) where: Base-Base interactions energy: -730.406 where: short stacking energy: -319.901 Base-Backbone interact. energy: 2.302 local terms energy: -351.546899 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -69.393 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -93.818 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1002.981430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.981430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.870277 (E_RNA) where: Base-Base interactions energy: -672.458 where: short stacking energy: -300.238 Base-Backbone interact. energy: -0.927 local terms energy: -330.485762 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -52.581 tors. eta vs tors. theta energy: -88.669 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -989.968291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.968291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.264306 (E_RNA) where: Base-Base interactions energy: -670.399 where: short stacking energy: -295.069 Base-Backbone interact. energy: 0.100 local terms energy: -321.964725 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -102.743 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -886.600242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.600242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.266725 (E_RNA) where: Base-Base interactions energy: -610.620 where: short stacking energy: -244.260 Base-Backbone interact. energy: -0.517 local terms energy: -281.129543 where: bonds (distance) C4'-P energy: -68.368 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1313.125784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.125784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.796802 (E_RNA) where: Base-Base interactions energy: -906.647 where: short stacking energy: -401.151 Base-Backbone interact. energy: 3.229 local terms energy: -419.378657 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -78.944 flat angles C4'-P-C4' energy: -90.934 flat angles P-C4'-P energy: -64.308 tors. eta vs tors. theta energy: -123.341 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1294.886123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.886123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.968606 (E_RNA) where: Base-Base interactions energy: -897.318 where: short stacking energy: -359.896 Base-Backbone interact. energy: -1.246 local terms energy: -401.404680 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -87.969 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -115.021 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1246.409190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.409190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.327384 (E_RNA) where: Base-Base interactions energy: -872.095 where: short stacking energy: -349.377 Base-Backbone interact. energy: -0.625 local terms energy: -377.607487 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -74.279 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -52.106 tors. eta vs tors. theta energy: -108.686 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1194.626651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.626651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.160439 (E_RNA) where: Base-Base interactions energy: -827.377 where: short stacking energy: -344.133 Base-Backbone interact. energy: -1.129 local terms energy: -370.654366 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -85.356 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -99.924 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1161.402755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.402755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.476537 (E_RNA) where: Base-Base interactions energy: -790.369 where: short stacking energy: -340.084 Base-Backbone interact. energy: -0.592 local terms energy: -382.515623 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -80.619 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -105.379 Dist. restrs. and SS energy: 12.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1067.040986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.040986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.957908 (E_RNA) where: Base-Base interactions energy: -749.458 where: short stacking energy: -314.778 Base-Backbone interact. energy: 4.683 local terms energy: -330.183071 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -66.228 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -92.990 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1065.818526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.818526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.185238 (E_RNA) where: Base-Base interactions energy: -745.446 where: short stacking energy: -326.374 Base-Backbone interact. energy: -2.135 local terms energy: -319.604339 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -96.018 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1007.488895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.488895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.808260 (E_RNA) where: Base-Base interactions energy: -681.943 where: short stacking energy: -288.744 Base-Backbone interact. energy: 0.028 local terms energy: -326.893580 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -88.919 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -963.967938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.967938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.016219 (E_RNA) where: Base-Base interactions energy: -668.856 where: short stacking energy: -259.008 Base-Backbone interact. energy: 0.466 local terms energy: -300.626113 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -79.032 Dist. restrs. and SS energy: 5.048 (S_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: 363 Temperature: 1.350000 Total energy: -860.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.298929 (E_RNA) where: Base-Base interactions energy: -579.989 where: short stacking energy: -253.213 Base-Backbone interact. energy: -0.371 local terms energy: -286.938562 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -71.414 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -68.828 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1321.566540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.566540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.012467 (E_RNA) where: Base-Base interactions energy: -912.693 where: short stacking energy: -387.611 Base-Backbone interact. energy: 0.038 local terms energy: -419.357837 where: bonds (distance) C4'-P energy: -73.637 bonds (distance) P-C4' energy: -74.001 flat angles C4'-P-C4' energy: -86.134 flat angles P-C4'-P energy: -66.709 tors. eta vs tors. theta energy: -118.877 Dist. restrs. and SS energy: 10.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1274.532487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.532487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.716130 (E_RNA) where: Base-Base interactions energy: -900.039 where: short stacking energy: -376.955 Base-Backbone interact. energy: -1.485 local terms energy: -380.192991 where: bonds (distance) C4'-P energy: -68.955 bonds (distance) P-C4' energy: -67.333 flat angles C4'-P-C4' energy: -80.197 flat angles P-C4'-P energy: -55.669 tors. eta vs tors. theta energy: -108.040 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1209.627185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.627185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.772574 (E_RNA) where: Base-Base interactions energy: -846.988 where: short stacking energy: -356.751 Base-Backbone interact. energy: 0.168 local terms energy: -366.952450 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -70.147 flat angles C4'-P-C4' energy: -80.051 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -100.495 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1229.960581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.960581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.250948 (E_RNA) where: Base-Base interactions energy: -850.824 where: short stacking energy: -372.148 Base-Backbone interact. energy: 1.844 local terms energy: -385.271056 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -81.093 flat angles P-C4'-P energy: -55.370 tors. eta vs tors. theta energy: -112.497 Dist. restrs. and SS energy: 4.290 (S_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: 364 Temperature: 1.100000 Total energy: -1122.132037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.132037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.565855 (E_RNA) where: Base-Base interactions energy: -758.752 where: short stacking energy: -315.412 Base-Backbone interact. energy: 1.163 local terms energy: -375.977493 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -75.092 flat angles C4'-P-C4' energy: -78.487 flat angles P-C4'-P energy: -63.587 tors. eta vs tors. theta energy: -87.291 Dist. restrs. and SS energy: 11.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1093.227436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.227436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.100029 (E_RNA) where: Base-Base interactions energy: -743.209 where: short stacking energy: -324.883 Base-Backbone interact. energy: -0.375 local terms energy: -361.515946 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -76.937 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -104.689 Dist. restrs. and SS energy: 11.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1089.501937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.501937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.888384 (E_RNA) where: Base-Base interactions energy: -753.330 where: short stacking energy: -311.287 Base-Backbone interact. energy: -1.073 local terms energy: -337.485237 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -73.259 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -97.103 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1004.994691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.994691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.152079 (E_RNA) where: Base-Base interactions energy: -692.142 where: short stacking energy: -290.543 Base-Backbone interact. energy: -2.838 local terms energy: -312.172033 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -957.625023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.625023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.811499 (E_RNA) where: Base-Base interactions energy: -641.783 where: short stacking energy: -264.896 Base-Backbone interact. energy: 0.668 local terms energy: -328.697012 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -72.587 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -84.622 Dist. restrs. and SS energy: 12.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -906.045101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.045101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.139820 (E_RNA) where: Base-Base interactions energy: -624.786 where: short stacking energy: -255.463 Base-Backbone interact. energy: 1.177 local terms energy: -287.531002 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1314.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.725036 (E_RNA) where: Base-Base interactions energy: -922.999 where: short stacking energy: -398.256 Base-Backbone interact. energy: -0.678 local terms energy: -401.048065 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -86.054 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -119.574 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1303.743724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.743724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.568500 (E_RNA) where: Base-Base interactions energy: -908.799 where: short stacking energy: -383.008 Base-Backbone interact. energy: -0.741 local terms energy: -404.027700 where: bonds (distance) C4'-P energy: -65.950 bonds (distance) P-C4' energy: -75.058 flat angles C4'-P-C4' energy: -93.354 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -114.148 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1222.007932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.007932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.761923 (E_RNA) where: Base-Base interactions energy: -846.623 where: short stacking energy: -354.436 Base-Backbone interact. energy: 1.894 local terms energy: -382.033558 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -73.503 flat angles C4'-P-C4' energy: -82.305 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -103.710 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1226.471705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.471705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.829525 (E_RNA) where: Base-Base interactions energy: -856.103 where: short stacking energy: -335.326 Base-Backbone interact. energy: -0.637 local terms energy: -374.089204 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -54.485 tors. eta vs tors. theta energy: -105.019 Dist. restrs. and SS energy: 4.358 (S_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: 365 Temperature: 1.100000 Total energy: -1132.302296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.277929 (E_RNA) where: Base-Base interactions energy: -795.128 where: short stacking energy: -348.559 Base-Backbone interact. energy: -1.863 local terms energy: -347.286952 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -80.549 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -111.625 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1087.854430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.854430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.611367 (E_RNA) where: Base-Base interactions energy: -755.482 where: short stacking energy: -340.113 Base-Backbone interact. energy: -1.862 local terms energy: -343.267789 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -107.357 Dist. restrs. and SS energy: 12.757 (S_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: 365 Temperature: 1.200000 Total energy: -1033.257575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.257575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.878180 (E_RNA) where: Base-Base interactions energy: -685.363 where: short stacking energy: -295.345 Base-Backbone interact. energy: 0.995 local terms energy: -352.510006 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -65.617 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -97.863 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -968.502419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.502419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.749846 (E_RNA) where: Base-Base interactions energy: -638.684 where: short stacking energy: -260.206 Base-Backbone interact. energy: 1.326 local terms energy: -341.391612 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -75.704 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -83.109 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -939.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.014809 (E_RNA) where: Base-Base interactions energy: -635.042 where: short stacking energy: -258.077 Base-Backbone interact. energy: -1.136 local terms energy: -306.836501 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -901.114201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.114201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.557685 (E_RNA) where: Base-Base interactions energy: -618.562 where: short stacking energy: -267.097 Base-Backbone interact. energy: 0.220 local terms energy: -285.215788 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -52.568 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1303.954108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.954108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.202466 (E_RNA) where: Base-Base interactions energy: -896.959 where: short stacking energy: -377.356 Base-Backbone interact. energy: -1.259 local terms energy: -411.985237 where: bonds (distance) C4'-P energy: -70.212 bonds (distance) P-C4' energy: -79.187 flat angles C4'-P-C4' energy: -87.244 flat angles P-C4'-P energy: -59.911 tors. eta vs tors. theta energy: -115.431 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1286.798478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.798478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.112676 (E_RNA) where: Base-Base interactions energy: -895.022 where: short stacking energy: -383.757 Base-Backbone interact. energy: -0.841 local terms energy: -398.249723 where: bonds (distance) C4'-P energy: -69.168 bonds (distance) P-C4' energy: -74.654 flat angles C4'-P-C4' energy: -86.465 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -116.761 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1268.055469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.055469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.850446 (E_RNA) where: Base-Base interactions energy: -881.298 where: short stacking energy: -354.863 Base-Backbone interact. energy: 0.532 local terms energy: -390.084117 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -72.491 flat angles C4'-P-C4' energy: -80.755 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -113.330 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1181.263405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.263405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.096206 (E_RNA) where: Base-Base interactions energy: -788.705 where: short stacking energy: -330.805 Base-Backbone interact. energy: -1.304 local terms energy: -396.087250 where: bonds (distance) C4'-P energy: -73.876 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -82.311 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -108.426 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1171.493797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.493797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.827442 (E_RNA) where: Base-Base interactions energy: -797.178 where: short stacking energy: -353.463 Base-Backbone interact. energy: -1.925 local terms energy: -379.723836 where: bonds (distance) C4'-P energy: -69.190 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -80.673 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -109.962 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1101.392250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.392250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.391100 (E_RNA) where: Base-Base interactions energy: -759.081 where: short stacking energy: -324.360 Base-Backbone interact. energy: -0.573 local terms energy: -348.736824 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -78.279 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -96.681 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1053.869993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.869993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.396709 (E_RNA) where: Base-Base interactions energy: -723.045 where: short stacking energy: -289.210 Base-Backbone interact. energy: -2.145 local terms energy: -331.207065 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -86.943 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -983.247542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.247542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.721890 (E_RNA) where: Base-Base interactions energy: -660.900 where: short stacking energy: -277.947 Base-Backbone interact. energy: -1.019 local terms energy: -325.802841 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -68.626 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -87.751 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -924.108853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.108853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.076614 (E_RNA) where: Base-Base interactions energy: -630.224 where: short stacking energy: -266.387 Base-Backbone interact. energy: 0.358 local terms energy: -296.210457 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -77.752 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -904.477027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.477027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.189499 (E_RNA) where: Base-Base interactions energy: -615.023 where: short stacking energy: -240.481 Base-Backbone interact. energy: -0.492 local terms energy: -293.674339 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1323.262115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.262115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.448630 (E_RNA) where: Base-Base interactions energy: -910.973 where: short stacking energy: -397.013 Base-Backbone interact. energy: -0.176 local terms energy: -420.299897 where: bonds (distance) C4'-P energy: -78.427 bonds (distance) P-C4' energy: -73.455 flat angles C4'-P-C4' energy: -85.795 flat angles P-C4'-P energy: -62.277 tors. eta vs tors. theta energy: -120.346 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1300.693766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.693766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.078177 (E_RNA) where: Base-Base interactions energy: -901.882 where: short stacking energy: -382.110 Base-Backbone interact. energy: -0.996 local terms energy: -407.200484 where: bonds (distance) C4'-P energy: -73.070 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -67.043 tors. eta vs tors. theta energy: -117.012 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1273.359285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.359285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.522418 (E_RNA) where: Base-Base interactions energy: -896.434 where: short stacking energy: -366.324 Base-Backbone interact. energy: 1.635 local terms energy: -382.723366 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -84.223 flat angles C4'-P-C4' energy: -76.507 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -111.105 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1207.129445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.129445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.272986 (E_RNA) where: Base-Base interactions energy: -830.327 where: short stacking energy: -362.613 Base-Backbone interact. energy: -0.420 local terms energy: -380.526553 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -84.880 flat angles P-C4'-P energy: -52.823 tors. eta vs tors. theta energy: -107.041 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1180.536686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.857314 (E_RNA) where: Base-Base interactions energy: -812.525 where: short stacking energy: -352.671 Base-Backbone interact. energy: 0.101 local terms energy: -378.433531 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -74.891 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -108.874 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1107.095338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.095338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.831556 (E_RNA) where: Base-Base interactions energy: -757.779 where: short stacking energy: -310.993 Base-Backbone interact. energy: -2.040 local terms energy: -356.012632 where: bonds (distance) C4'-P energy: -65.872 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: -99.459 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1015.224718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.224718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.006917 (E_RNA) where: Base-Base interactions energy: -711.240 where: short stacking energy: -303.619 Base-Backbone interact. energy: 0.229 local terms energy: -312.995665 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -81.303 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1004.266436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.266436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.789407 (E_RNA) where: Base-Base interactions energy: -690.518 where: short stacking energy: -297.551 Base-Backbone interact. energy: 0.002 local terms energy: -321.273460 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -85.668 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -945.958858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.958858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.727624 (E_RNA) where: Base-Base interactions energy: -631.214 where: short stacking energy: -265.745 Base-Backbone interact. energy: -1.935 local terms energy: -313.579124 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -82.621 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -914.374316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.374316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.002666 (E_RNA) where: Base-Base interactions energy: -610.411 where: short stacking energy: -258.714 Base-Backbone interact. energy: -0.947 local terms energy: -309.644433 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -70.413 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1326.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.255004 (E_RNA) where: Base-Base interactions energy: -928.128 where: short stacking energy: -385.847 Base-Backbone interact. energy: -1.222 local terms energy: -405.905523 where: bonds (distance) C4'-P energy: -74.986 bonds (distance) P-C4' energy: -80.414 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -55.443 tors. eta vs tors. theta energy: -119.992 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1264.008940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.008940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.214599 (E_RNA) where: Base-Base interactions energy: -874.155 where: short stacking energy: -361.322 Base-Backbone interact. energy: -0.716 local terms energy: -394.343764 where: bonds (distance) C4'-P energy: -66.689 bonds (distance) P-C4' energy: -77.130 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -110.801 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1272.012768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.012768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.022007 (E_RNA) where: Base-Base interactions energy: -878.037 where: short stacking energy: -364.714 Base-Backbone interact. energy: 1.572 local terms energy: -400.557501 where: bonds (distance) C4'-P energy: -71.916 bonds (distance) P-C4' energy: -72.552 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -61.909 tors. eta vs tors. theta energy: -112.546 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1181.265247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.265247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.515260 (E_RNA) where: Base-Base interactions energy: -815.817 where: short stacking energy: -348.468 Base-Backbone interact. energy: -0.784 local terms energy: -367.913622 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -67.983 flat angles C4'-P-C4' energy: -83.779 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -104.850 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1154.127321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.127321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.585585 (E_RNA) where: Base-Base interactions energy: -796.359 where: short stacking energy: -339.326 Base-Backbone interact. energy: -1.133 local terms energy: -372.093680 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -85.285 flat angles P-C4'-P energy: -54.771 tors. eta vs tors. theta energy: -108.931 Dist. restrs. and SS energy: 15.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1089.663079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.663079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.177882 (E_RNA) where: Base-Base interactions energy: -752.163 where: short stacking energy: -317.606 Base-Backbone interact. energy: -0.739 local terms energy: -344.275573 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -74.162 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -95.642 Dist. restrs. and SS energy: 7.515 (S_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: 368 Temperature: 1.200000 Total energy: -1011.261499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.261499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.409053 (E_RNA) where: Base-Base interactions energy: -661.061 where: short stacking energy: -283.932 Base-Backbone interact. energy: -0.504 local terms energy: -352.844068 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -76.613 flat angles C4'-P-C4' energy: -78.323 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -89.316 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -996.955657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.955657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.637686 (E_RNA) where: Base-Base interactions energy: -680.486 where: short stacking energy: -295.575 Base-Backbone interact. energy: -1.088 local terms energy: -322.063558 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -933.521051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.521051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.515118 (E_RNA) where: Base-Base interactions energy: -651.878 where: short stacking energy: -262.500 Base-Backbone interact. energy: 5.881 local terms energy: -292.517950 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -875.768086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.768086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.914981 (E_RNA) where: Base-Base interactions energy: -603.785 where: short stacking energy: -248.127 Base-Backbone interact. energy: -1.370 local terms energy: -273.760438 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1328.250650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.250650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.095869 (E_RNA) where: Base-Base interactions energy: -922.585 where: short stacking energy: -412.201 Base-Backbone interact. energy: 2.705 local terms energy: -415.216263 where: bonds (distance) C4'-P energy: -72.642 bonds (distance) P-C4' energy: -71.679 flat angles C4'-P-C4' energy: -87.545 flat angles P-C4'-P energy: -62.739 tors. eta vs tors. theta energy: -120.611 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1285.890597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.890597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.124461 (E_RNA) where: Base-Base interactions energy: -888.577 where: short stacking energy: -380.478 Base-Backbone interact. energy: -1.523 local terms energy: -399.025243 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -69.511 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -63.931 tors. eta vs tors. theta energy: -122.236 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1241.166075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.166075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.849741 (E_RNA) where: Base-Base interactions energy: -870.139 where: short stacking energy: -379.276 Base-Backbone interact. energy: -0.042 local terms energy: -377.669213 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -72.639 flat angles C4'-P-C4' energy: -74.566 flat angles P-C4'-P energy: -56.715 tors. eta vs tors. theta energy: -107.171 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1191.820751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.820751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.699467 (E_RNA) where: Base-Base interactions energy: -811.942 where: short stacking energy: -348.814 Base-Backbone interact. energy: -1.196 local terms energy: -391.561271 where: bonds (distance) C4'-P energy: -66.773 bonds (distance) P-C4' energy: -67.341 flat angles C4'-P-C4' energy: -90.634 flat angles P-C4'-P energy: -55.522 tors. eta vs tors. theta energy: -111.291 Dist. restrs. and SS energy: 12.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1137.461093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.461093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.354478 (E_RNA) where: Base-Base interactions energy: -777.977 where: short stacking energy: -336.794 Base-Backbone interact. energy: -1.571 local terms energy: -366.806553 where: bonds (distance) C4'-P energy: -69.335 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -71.834 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -102.479 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1094.905460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.905460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.225431 (E_RNA) where: Base-Base interactions energy: -747.681 where: short stacking energy: -315.692 Base-Backbone interact. energy: -0.912 local terms energy: -352.632677 where: bonds (distance) C4'-P energy: -70.835 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -98.297 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -995.339230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.339230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.495017 (E_RNA) where: Base-Base interactions energy: -663.350 where: short stacking energy: -291.130 Base-Backbone interact. energy: -0.884 local terms energy: -333.260993 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -72.605 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -87.362 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -969.631920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.631920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.257144 (E_RNA) where: Base-Base interactions energy: -656.364 where: short stacking energy: -269.425 Base-Backbone interact. energy: -1.252 local terms energy: -313.640702 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -76.369 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -945.740605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.740605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.835337 (E_RNA) where: Base-Base interactions energy: -649.827 where: short stacking energy: -287.730 Base-Backbone interact. energy: 0.440 local terms energy: -304.447883 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -71.216 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -83.729 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -896.123619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.123619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.051713 (E_RNA) where: Base-Base interactions energy: -622.689 where: short stacking energy: -260.550 Base-Backbone interact. energy: -0.587 local terms energy: -279.775544 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1318.091364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.091364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.522982 (E_RNA) where: Base-Base interactions energy: -909.764 where: short stacking energy: -387.889 Base-Backbone interact. energy: -0.896 local terms energy: -417.862541 where: bonds (distance) C4'-P energy: -71.682 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -85.684 flat angles P-C4'-P energy: -65.854 tors. eta vs tors. theta energy: -121.786 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1287.663418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.663418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.220703 (E_RNA) where: Base-Base interactions energy: -909.206 where: short stacking energy: -380.879 Base-Backbone interact. energy: -1.241 local terms energy: -380.774153 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -54.738 tors. eta vs tors. theta energy: -116.738 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1237.388649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.388649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.233539 (E_RNA) where: Base-Base interactions energy: -855.781 where: short stacking energy: -370.479 Base-Backbone interact. energy: 2.729 local terms energy: -391.181493 where: bonds (distance) C4'-P energy: -77.461 bonds (distance) P-C4' energy: -71.001 flat angles C4'-P-C4' energy: -76.973 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -111.869 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1181.495693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.495693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.889228 (E_RNA) where: Base-Base interactions energy: -816.418 where: short stacking energy: -365.768 Base-Backbone interact. energy: 0.743 local terms energy: -382.214524 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -67.495 flat angles C4'-P-C4' energy: -86.433 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -110.936 Dist. restrs. and SS energy: 16.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1090.229804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.229804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.417061 (E_RNA) where: Base-Base interactions energy: -755.069 where: short stacking energy: -294.257 Base-Backbone interact. energy: 0.697 local terms energy: -346.044957 where: bonds (distance) C4'-P energy: -72.312 bonds (distance) P-C4' energy: -65.833 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1110.851920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.851920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.027844 (E_RNA) where: Base-Base interactions energy: -775.149 where: short stacking energy: -330.704 Base-Backbone interact. energy: 0.522 local terms energy: -344.400557 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -83.052 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -97.841 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1012.557123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.557123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.802815 (E_RNA) where: Base-Base interactions energy: -682.606 where: short stacking energy: -307.195 Base-Backbone interact. energy: -1.339 local terms energy: -329.857969 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -75.384 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -84.734 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -977.065589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.065589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.644773 (E_RNA) where: Base-Base interactions energy: -661.677 where: short stacking energy: -280.095 Base-Backbone interact. energy: 0.186 local terms energy: -318.154128 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -967.154645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.154645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.225497 (E_RNA) where: Base-Base interactions energy: -670.246 where: short stacking energy: -283.409 Base-Backbone interact. energy: -0.230 local terms energy: -305.748629 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -911.427359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.427359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.312298 (E_RNA) where: Base-Base interactions energy: -622.668 where: short stacking energy: -270.467 Base-Backbone interact. energy: 2.753 local terms energy: -294.397320 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -73.432 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1308.963307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.963307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.564787 (E_RNA) where: Base-Base interactions energy: -892.402 where: short stacking energy: -385.740 Base-Backbone interact. energy: -0.727 local terms energy: -423.436018 where: bonds (distance) C4'-P energy: -80.682 bonds (distance) P-C4' energy: -78.430 flat angles C4'-P-C4' energy: -84.318 flat angles P-C4'-P energy: -63.956 tors. eta vs tors. theta energy: -116.050 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1271.085664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.085664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.512866 (E_RNA) where: Base-Base interactions energy: -880.720 where: short stacking energy: -374.260 Base-Backbone interact. energy: -1.961 local terms energy: -392.831505 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -57.831 tors. eta vs tors. theta energy: -105.673 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1266.917617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.917617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.395225 (E_RNA) where: Base-Base interactions energy: -875.223 where: short stacking energy: -367.328 Base-Backbone interact. energy: -1.162 local terms energy: -400.010905 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -56.081 tors. eta vs tors. theta energy: -113.685 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1182.679255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.679255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.233048 (E_RNA) where: Base-Base interactions energy: -816.008 where: short stacking energy: -342.146 Base-Backbone interact. energy: -1.545 local terms energy: -374.680256 where: bonds (distance) C4'-P energy: -68.714 bonds (distance) P-C4' energy: -73.117 flat angles C4'-P-C4' energy: -81.599 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -96.325 Dist. restrs. and SS energy: 9.554 (S_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: 371 Temperature: 1.100000 Total energy: -1132.392794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.392794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.310901 (E_RNA) where: Base-Base interactions energy: -794.633 where: short stacking energy: -334.397 Base-Backbone interact. energy: -1.224 local terms energy: -344.453261 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -74.376 flat angles C4'-P-C4' energy: -70.321 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -94.206 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1109.478625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.478625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.715702 (E_RNA) where: Base-Base interactions energy: -761.880 where: short stacking energy: -317.027 Base-Backbone interact. energy: 0.533 local terms energy: -355.367962 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -74.623 flat angles P-C4'-P energy: -55.985 tors. eta vs tors. theta energy: -101.717 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1002.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.883992 (E_RNA) where: Base-Base interactions energy: -686.590 where: short stacking energy: -299.505 Base-Backbone interact. energy: -1.250 local terms energy: -317.044739 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -77.667 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -86.755 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -999.276791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.276791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.676484 (E_RNA) where: Base-Base interactions energy: -668.251 where: short stacking energy: -274.018 Base-Backbone interact. energy: -0.084 local terms energy: -333.341668 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -86.552 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -994.140661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.140661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.264176 (E_RNA) where: Base-Base interactions energy: -664.275 where: short stacking energy: -279.718 Base-Backbone interact. energy: 0.900 local terms energy: -337.889254 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -80.587 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -89.849 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -928.785137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.785137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.665081 (E_RNA) where: Base-Base interactions energy: -619.091 where: short stacking energy: -255.427 Base-Backbone interact. energy: -2.355 local terms energy: -313.218568 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -72.446 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -48.345 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1314.491293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.491293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.787837 (E_RNA) where: Base-Base interactions energy: -914.184 where: short stacking energy: -397.996 Base-Backbone interact. energy: -0.810 local terms energy: -407.793985 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -72.852 flat angles C4'-P-C4' energy: -79.918 flat angles P-C4'-P energy: -59.994 tors. eta vs tors. theta energy: -116.659 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1278.525262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.525262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.680306 (E_RNA) where: Base-Base interactions energy: -862.051 where: short stacking energy: -356.473 Base-Backbone interact. energy: -0.209 local terms energy: -422.420456 where: bonds (distance) C4'-P energy: -73.223 bonds (distance) P-C4' energy: -80.128 flat angles C4'-P-C4' energy: -86.964 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -119.339 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1194.173867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.173867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.099368 (E_RNA) where: Base-Base interactions energy: -811.562 where: short stacking energy: -338.277 Base-Backbone interact. energy: -0.999 local terms energy: -394.538018 where: bonds (distance) C4'-P energy: -77.779 bonds (distance) P-C4' energy: -79.654 flat angles C4'-P-C4' energy: -69.710 flat angles P-C4'-P energy: -62.558 tors. eta vs tors. theta energy: -104.837 Dist. restrs. and SS energy: 12.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1244.879600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.879600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.019941 (E_RNA) where: Base-Base interactions energy: -867.150 where: short stacking energy: -377.257 Base-Backbone interact. energy: -1.554 local terms energy: -386.315972 where: bonds (distance) C4'-P energy: -67.861 bonds (distance) P-C4' energy: -69.915 flat angles C4'-P-C4' energy: -82.228 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -115.000 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1158.394663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.394663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.015102 (E_RNA) where: Base-Base interactions energy: -805.861 where: short stacking energy: -337.869 Base-Backbone interact. energy: -0.987 local terms energy: -360.166595 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1087.950509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.950509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.346348 (E_RNA) where: Base-Base interactions energy: -757.154 where: short stacking energy: -311.904 Base-Backbone interact. energy: -0.969 local terms energy: -338.224202 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -67.438 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -97.555 Dist. restrs. and SS energy: 8.396 (S_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: 372 Temperature: 1.200000 Total energy: -974.992415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.992415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.048839 (E_RNA) where: Base-Base interactions energy: -648.918 where: short stacking energy: -272.478 Base-Backbone interact. energy: 0.604 local terms energy: -327.734340 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -77.250 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -950.743844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.743844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.659529 (E_RNA) where: Base-Base interactions energy: -650.702 where: short stacking energy: -286.913 Base-Backbone interact. energy: -1.093 local terms energy: -299.864202 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -950.043514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.043514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.406049 (E_RNA) where: Base-Base interactions energy: -646.173 where: short stacking energy: -278.541 Base-Backbone interact. energy: -1.302 local terms energy: -315.931410 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -85.963 Dist. restrs. and SS energy: 13.363 (S_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: 372 Temperature: 1.350000 Total energy: -910.121045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.121045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.383309 (E_RNA) where: Base-Base interactions energy: -610.175 where: short stacking energy: -266.238 Base-Backbone interact. energy: -0.513 local terms energy: -302.695641 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1322.352133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.352133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.108001 (E_RNA) where: Base-Base interactions energy: -909.533 where: short stacking energy: -378.136 Base-Backbone interact. energy: -0.821 local terms energy: -421.754027 where: bonds (distance) C4'-P energy: -77.301 bonds (distance) P-C4' energy: -78.479 flat angles C4'-P-C4' energy: -93.088 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -111.181 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1270.051921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.051921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.258672 (E_RNA) where: Base-Base interactions energy: -874.111 where: short stacking energy: -372.776 Base-Backbone interact. energy: -0.761 local terms energy: -401.386385 where: bonds (distance) C4'-P energy: -71.791 bonds (distance) P-C4' energy: -78.035 flat angles C4'-P-C4' energy: -79.226 flat angles P-C4'-P energy: -62.611 tors. eta vs tors. theta energy: -109.724 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1198.508996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.508996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.757706 (E_RNA) where: Base-Base interactions energy: -824.440 where: short stacking energy: -355.855 Base-Backbone interact. energy: -0.523 local terms energy: -384.795035 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -83.007 flat angles P-C4'-P energy: -56.966 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 11.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1234.499863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.499863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.494739 (E_RNA) where: Base-Base interactions energy: -850.517 where: short stacking energy: -375.703 Base-Backbone interact. energy: 1.885 local terms energy: -393.862918 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -88.077 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -114.880 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1156.011828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.011828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.197503 (E_RNA) where: Base-Base interactions energy: -804.417 where: short stacking energy: -343.122 Base-Backbone interact. energy: -0.447 local terms energy: -359.333515 where: bonds (distance) C4'-P energy: -69.099 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -50.565 tors. eta vs tors. theta energy: -103.245 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1105.669857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.669857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.440116 (E_RNA) where: Base-Base interactions energy: -761.282 where: short stacking energy: -326.349 Base-Backbone interact. energy: -0.032 local terms energy: -348.126618 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -71.283 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -103.776 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -995.548542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.548542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.319553 (E_RNA) where: Base-Base interactions energy: -676.171 where: short stacking energy: -290.322 Base-Backbone interact. energy: -0.623 local terms energy: -321.525391 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -78.013 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1014.106482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.106482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.886779 (E_RNA) where: Base-Base interactions energy: -717.980 where: short stacking energy: -298.225 Base-Backbone interact. energy: 1.180 local terms energy: -309.087309 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -65.145 flat angles C4'-P-C4' energy: -72.556 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -87.802 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -922.330317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.330317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.273784 (E_RNA) where: Base-Base interactions energy: -639.427 where: short stacking energy: -268.623 Base-Backbone interact. energy: -0.521 local terms energy: -286.325978 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -912.609738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.609738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.334546 (E_RNA) where: Base-Base interactions energy: -623.864 where: short stacking energy: -265.150 Base-Backbone interact. energy: -0.214 local terms energy: -298.256109 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -69.965 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -75.756 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1317.489327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.489327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.175135 (E_RNA) where: Base-Base interactions energy: -921.103 where: short stacking energy: -364.640 Base-Backbone interact. energy: 0.804 local terms energy: -406.875799 where: bonds (distance) C4'-P energy: -77.029 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -58.661 tors. eta vs tors. theta energy: -112.766 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1251.334814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.334814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.470420 (E_RNA) where: Base-Base interactions energy: -856.418 where: short stacking energy: -380.833 Base-Backbone interact. energy: -0.622 local terms energy: -398.430613 where: bonds (distance) C4'-P energy: -75.650 bonds (distance) P-C4' energy: -77.062 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -66.149 tors. eta vs tors. theta energy: -100.454 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1271.343635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.343635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.568234 (E_RNA) where: Base-Base interactions energy: -882.202 where: short stacking energy: -384.276 Base-Backbone interact. energy: -0.287 local terms energy: -396.079181 where: bonds (distance) C4'-P energy: -73.747 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -50.710 tors. eta vs tors. theta energy: -118.179 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1187.691667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.691667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.413464 (E_RNA) where: Base-Base interactions energy: -846.987 where: short stacking energy: -368.462 Base-Backbone interact. energy: -1.387 local terms energy: -351.039210 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -76.316 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -110.012 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1110.776245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.776245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.574032 (E_RNA) where: Base-Base interactions energy: -762.034 where: short stacking energy: -320.277 Base-Backbone interact. energy: -0.681 local terms energy: -358.858843 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1111.300850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.300850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.180847 (E_RNA) where: Base-Base interactions energy: -761.835 where: short stacking energy: -332.037 Base-Backbone interact. energy: -0.692 local terms energy: -353.653802 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -74.458 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -103.984 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1013.078146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.078146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.711243 (E_RNA) where: Base-Base interactions energy: -699.148 where: short stacking energy: -299.846 Base-Backbone interact. energy: -1.253 local terms energy: -320.310756 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -71.113 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -976.887290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.887290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.710474 (E_RNA) where: Base-Base interactions energy: -671.915 where: short stacking energy: -290.612 Base-Backbone interact. energy: -0.047 local terms energy: -311.748472 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -900.632126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.632126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.659198 (E_RNA) where: Base-Base interactions energy: -586.425 where: short stacking energy: -246.165 Base-Backbone interact. energy: 0.956 local terms energy: -320.190479 where: bonds (distance) C4'-P energy: -69.871 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -69.349 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -927.930198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.930198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.706018 (E_RNA) where: Base-Base interactions energy: -627.918 where: short stacking energy: -255.593 Base-Backbone interact. energy: 2.727 local terms energy: -304.515203 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -71.022 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1321.306349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.306349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.865251 (E_RNA) where: Base-Base interactions energy: -911.739 where: short stacking energy: -373.828 Base-Backbone interact. energy: 0.608 local terms energy: -416.734348 where: bonds (distance) C4'-P energy: -72.701 bonds (distance) P-C4' energy: -76.850 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -70.023 tors. eta vs tors. theta energy: -111.457 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1264.969234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.969234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.464361 (E_RNA) where: Base-Base interactions energy: -861.101 where: short stacking energy: -378.492 Base-Backbone interact. energy: -0.571 local terms energy: -409.792184 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -84.704 flat angles P-C4'-P energy: -62.038 tors. eta vs tors. theta energy: -118.739 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1263.052716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.052716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.072530 (E_RNA) where: Base-Base interactions energy: -896.917 where: short stacking energy: -402.183 Base-Backbone interact. energy: -0.449 local terms energy: -375.706340 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -71.091 flat angles C4'-P-C4' energy: -80.999 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -117.911 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1184.402052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.402052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.288828 (E_RNA) where: Base-Base interactions energy: -804.442 where: short stacking energy: -341.648 Base-Backbone interact. energy: -1.047 local terms energy: -387.800054 where: bonds (distance) C4'-P energy: -69.519 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -114.431 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1123.996925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.996925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.318667 (E_RNA) where: Base-Base interactions energy: -765.988 where: short stacking energy: -331.602 Base-Backbone interact. energy: 0.051 local terms energy: -367.381762 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -72.849 flat angles C4'-P-C4' energy: -77.116 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -89.997 Dist. restrs. and SS energy: 9.322 (S_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: 375 Temperature: 1.150000 Total energy: -1076.337089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.337089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.787884 (E_RNA) where: Base-Base interactions energy: -729.523 where: short stacking energy: -320.631 Base-Backbone interact. energy: -0.378 local terms energy: -353.887048 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -68.937 flat angles C4'-P-C4' energy: -78.561 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -101.419 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1056.617600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.617600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.988299 (E_RNA) where: Base-Base interactions energy: -708.674 where: short stacking energy: -310.055 Base-Backbone interact. energy: -1.558 local terms energy: -351.756557 where: bonds (distance) C4'-P energy: -66.127 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -58.870 tors. eta vs tors. theta energy: -94.426 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -978.447586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.447586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.498843 (E_RNA) where: Base-Base interactions energy: -647.995 where: short stacking energy: -281.447 Base-Backbone interact. energy: 1.107 local terms energy: -333.610452 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -77.961 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -906.321555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.321555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.588195 (E_RNA) where: Base-Base interactions energy: -609.710 where: short stacking energy: -259.853 Base-Backbone interact. energy: -0.053 local terms energy: -299.824958 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -888.452806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.452806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.822908 (E_RNA) where: Base-Base interactions energy: -605.082 where: short stacking energy: -241.781 Base-Backbone interact. energy: -1.072 local terms energy: -285.668311 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -65.914 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1327.889045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.889045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.915995 (E_RNA) where: Base-Base interactions energy: -927.278 where: short stacking energy: -388.821 Base-Backbone interact. energy: 0.304 local terms energy: -408.942595 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -72.577 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -117.197 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1274.497781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.497781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.675125 (E_RNA) where: Base-Base interactions energy: -881.906 where: short stacking energy: -389.901 Base-Backbone interact. energy: -0.808 local terms energy: -401.961049 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -81.628 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -60.793 tors. eta vs tors. theta energy: -113.982 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1267.584599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.584599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.076818 (E_RNA) where: Base-Base interactions energy: -866.165 where: short stacking energy: -380.957 Base-Backbone interact. energy: -1.044 local terms energy: -408.867728 where: bonds (distance) C4'-P energy: -79.219 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -83.185 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -121.023 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1174.198805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.198805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.110199 (E_RNA) where: Base-Base interactions energy: -809.401 where: short stacking energy: -332.918 Base-Backbone interact. energy: -0.881 local terms energy: -374.827861 where: bonds (distance) C4'-P energy: -69.491 bonds (distance) P-C4' energy: -64.519 flat angles C4'-P-C4' energy: -79.051 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: -103.257 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1123.589640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.589640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.023226 (E_RNA) where: Base-Base interactions energy: -751.172 where: short stacking energy: -346.665 Base-Backbone interact. energy: -0.673 local terms energy: -376.177999 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -78.592 flat angles P-C4'-P energy: -59.973 tors. eta vs tors. theta energy: -112.525 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1114.122006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.122006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.533930 (E_RNA) where: Base-Base interactions energy: -777.301 where: short stacking energy: -319.041 Base-Backbone interact. energy: -1.019 local terms energy: -348.213578 where: bonds (distance) C4'-P energy: -71.510 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -91.367 Dist. restrs. and SS energy: 12.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1079.940731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.940731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.894846 (E_RNA) where: Base-Base interactions energy: -728.106 where: short stacking energy: -302.221 Base-Backbone interact. energy: -0.077 local terms energy: -355.711565 where: bonds (distance) C4'-P energy: -81.732 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -68.654 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -93.820 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -959.126407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.126407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.856736 (E_RNA) where: Base-Base interactions energy: -655.556 where: short stacking energy: -281.271 Base-Backbone interact. energy: 1.279 local terms energy: -310.579953 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -921.495631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.495631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.606591 (E_RNA) where: Base-Base interactions energy: -620.443 where: short stacking energy: -264.363 Base-Backbone interact. energy: 1.045 local terms energy: -305.208451 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -81.012 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -879.241890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.241890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.222627 (E_RNA) where: Base-Base interactions energy: -605.838 where: short stacking energy: -251.933 Base-Backbone interact. energy: 1.087 local terms energy: -278.471736 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -64.745 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1321.934986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.934986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.157399 (E_RNA) where: Base-Base interactions energy: -915.100 where: short stacking energy: -374.990 Base-Backbone interact. energy: -4.103 local terms energy: -409.954146 where: bonds (distance) C4'-P energy: -75.485 bonds (distance) P-C4' energy: -74.852 flat angles C4'-P-C4' energy: -85.313 flat angles P-C4'-P energy: -58.925 tors. eta vs tors. theta energy: -115.379 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1302.636300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.636300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.963443 (E_RNA) where: Base-Base interactions energy: -909.316 where: short stacking energy: -397.041 Base-Backbone interact. energy: 0.102 local terms energy: -402.749745 where: bonds (distance) C4'-P energy: -67.545 bonds (distance) P-C4' energy: -69.297 flat angles C4'-P-C4' energy: -86.425 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -114.667 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1248.804794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.804794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.316104 (E_RNA) where: Base-Base interactions energy: -871.628 where: short stacking energy: -382.838 Base-Backbone interact. energy: -0.575 local terms energy: -385.113268 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -83.631 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -117.922 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1178.073697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.073697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.650045 (E_RNA) where: Base-Base interactions energy: -831.226 where: short stacking energy: -350.342 Base-Backbone interact. energy: -0.921 local terms energy: -354.502699 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -74.090 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -101.062 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1142.644902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.644902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.509301 (E_RNA) where: Base-Base interactions energy: -781.612 where: short stacking energy: -339.953 Base-Backbone interact. energy: 0.489 local terms energy: -366.386014 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -73.776 flat angles C4'-P-C4' energy: -79.845 flat angles P-C4'-P energy: -51.659 tors. eta vs tors. theta energy: -102.834 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1110.395430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.395430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.179129 (E_RNA) where: Base-Base interactions energy: -776.001 where: short stacking energy: -319.909 Base-Backbone interact. energy: -0.129 local terms energy: -344.048727 where: bonds (distance) C4'-P energy: -66.094 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -82.161 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -95.817 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1069.835382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.845396 (E_RNA) where: Base-Base interactions energy: -725.704 where: short stacking energy: -322.025 Base-Backbone interact. energy: -0.400 local terms energy: -346.741729 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -70.394 flat angles C4'-P-C4' energy: -70.965 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -98.536 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1004.342791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.342791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.618113 (E_RNA) where: Base-Base interactions energy: -684.086 where: short stacking energy: -294.117 Base-Backbone interact. energy: -0.841 local terms energy: -321.691170 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -85.222 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -927.069241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.069241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.530971 (E_RNA) where: Base-Base interactions energy: -637.705 where: short stacking energy: -271.052 Base-Backbone interact. energy: -1.105 local terms energy: -289.720537 where: bonds (distance) C4'-P energy: -62.312 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -847.700938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.700938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.343643 (E_RNA) where: Base-Base interactions energy: -572.661 where: short stacking energy: -235.631 Base-Backbone interact. energy: -0.553 local terms energy: -280.129179 where: bonds (distance) C4'-P energy: -62.205 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1307.456527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.456527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.611223 (E_RNA) where: Base-Base interactions energy: -897.213 where: short stacking energy: -386.054 Base-Backbone interact. energy: -0.843 local terms energy: -419.554248 where: bonds (distance) C4'-P energy: -79.528 bonds (distance) P-C4' energy: -80.204 flat angles C4'-P-C4' energy: -87.605 flat angles P-C4'-P energy: -57.391 tors. eta vs tors. theta energy: -114.826 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1289.201638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.201638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.609040 (E_RNA) where: Base-Base interactions energy: -906.358 where: short stacking energy: -369.952 Base-Backbone interact. energy: -0.395 local terms energy: -388.856571 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -72.539 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -63.651 tors. eta vs tors. theta energy: -114.590 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1243.563437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.563437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.027722 (E_RNA) where: Base-Base interactions energy: -847.415 where: short stacking energy: -372.917 Base-Backbone interact. energy: -0.666 local terms energy: -404.947177 where: bonds (distance) C4'-P energy: -74.067 bonds (distance) P-C4' energy: -75.118 flat angles C4'-P-C4' energy: -83.022 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -114.700 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1188.829019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.829019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.640381 (E_RNA) where: Base-Base interactions energy: -829.000 where: short stacking energy: -361.395 Base-Backbone interact. energy: -0.902 local terms energy: -367.738216 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -84.225 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -106.047 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1155.434790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.434790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.499986 (E_RNA) where: Base-Base interactions energy: -778.827 where: short stacking energy: -335.412 Base-Backbone interact. energy: -1.156 local terms energy: -384.516727 where: bonds (distance) C4'-P energy: -78.030 bonds (distance) P-C4' energy: -67.322 flat angles C4'-P-C4' energy: -79.541 flat angles P-C4'-P energy: -56.806 tors. eta vs tors. theta energy: -102.818 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1092.348315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.348315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.720008 (E_RNA) where: Base-Base interactions energy: -750.734 where: short stacking energy: -335.453 Base-Backbone interact. energy: -1.303 local terms energy: -346.682489 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -105.307 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1081.850739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.850739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.846919 (E_RNA) where: Base-Base interactions energy: -747.614 where: short stacking energy: -314.116 Base-Backbone interact. energy: -0.444 local terms energy: -336.789047 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -102.808 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -984.079594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.079594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.820733 (E_RNA) where: Base-Base interactions energy: -681.295 where: short stacking energy: -286.779 Base-Backbone interact. energy: 5.932 local terms energy: -310.457935 where: bonds (distance) C4'-P energy: -64.845 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -85.615 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -940.334408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.334408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.755639 (E_RNA) where: Base-Base interactions energy: -636.526 where: short stacking energy: -250.818 Base-Backbone interact. energy: -1.266 local terms energy: -304.962858 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -75.916 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -881.522714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.522714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.368840 (E_RNA) where: Base-Base interactions energy: -606.196 where: short stacking energy: -255.232 Base-Backbone interact. energy: -0.503 local terms energy: -278.670006 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -77.073 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1320.509795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.509795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.980501 (E_RNA) where: Base-Base interactions energy: -926.041 where: short stacking energy: -403.464 Base-Backbone interact. energy: -0.788 local terms energy: -401.151475 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -71.983 flat angles C4'-P-C4' energy: -86.726 flat angles P-C4'-P energy: -60.451 tors. eta vs tors. theta energy: -118.174 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1277.372895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.372895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.457463 (E_RNA) where: Base-Base interactions energy: -885.555 where: short stacking energy: -382.233 Base-Backbone interact. energy: 0.984 local terms energy: -401.886196 where: bonds (distance) C4'-P energy: -66.183 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -83.663 flat angles P-C4'-P energy: -61.134 tors. eta vs tors. theta energy: -119.299 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1280.171571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.171571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.471779 (E_RNA) where: Base-Base interactions energy: -889.065 where: short stacking energy: -365.532 Base-Backbone interact. energy: -0.712 local terms energy: -398.695005 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -84.993 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -123.947 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1198.839630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.839630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.242911 (E_RNA) where: Base-Base interactions energy: -821.224 where: short stacking energy: -360.373 Base-Backbone interact. energy: -0.432 local terms energy: -383.587013 where: bonds (distance) C4'-P energy: -67.565 bonds (distance) P-C4' energy: -81.024 flat angles C4'-P-C4' energy: -82.562 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -104.346 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1160.099889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.099889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.211027 (E_RNA) where: Base-Base interactions energy: -810.366 where: short stacking energy: -357.224 Base-Backbone interact. energy: 0.116 local terms energy: -358.961319 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -113.006 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1095.620786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.620786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.791892 (E_RNA) where: Base-Base interactions energy: -747.315 where: short stacking energy: -317.399 Base-Backbone interact. energy: -1.787 local terms energy: -350.689958 where: bonds (distance) C4'-P energy: -65.972 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -94.528 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1015.268968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.268968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.768851 (E_RNA) where: Base-Base interactions energy: -695.399 where: short stacking energy: -314.886 Base-Backbone interact. energy: -0.260 local terms energy: -328.109636 where: bonds (distance) C4'-P energy: -67.514 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -90.037 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -943.697843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.697843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.351478 (E_RNA) where: Base-Base interactions energy: -627.112 where: short stacking energy: -270.457 Base-Backbone interact. energy: 2.611 local terms energy: -321.851349 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -73.137 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -81.596 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -911.897268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.897268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.096267 (E_RNA) where: Base-Base interactions energy: -603.170 where: short stacking energy: -258.555 Base-Backbone interact. energy: -0.136 local terms energy: -313.790877 where: bonds (distance) C4'-P energy: -69.676 bonds (distance) P-C4' energy: -69.274 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -877.011703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.011703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.997366 (E_RNA) where: Base-Base interactions energy: -600.868 where: short stacking energy: -259.125 Base-Backbone interact. energy: -1.330 local terms energy: -282.798676 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1328.237362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.237362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.123199 (E_RNA) where: Base-Base interactions energy: -909.649 where: short stacking energy: -389.965 Base-Backbone interact. energy: -0.991 local terms energy: -424.483518 where: bonds (distance) C4'-P energy: -73.468 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -87.679 flat angles P-C4'-P energy: -70.092 tors. eta vs tors. theta energy: -117.929 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1272.988332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.988332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.297841 (E_RNA) where: Base-Base interactions energy: -888.326 where: short stacking energy: -388.879 Base-Backbone interact. energy: -0.640 local terms energy: -396.331440 where: bonds (distance) C4'-P energy: -75.327 bonds (distance) P-C4' energy: -77.201 flat angles C4'-P-C4' energy: -78.187 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -110.565 Dist. restrs. and SS energy: 12.310 (S_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: 380 Temperature: 1.000000 Total energy: -1269.147365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.147365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.534509 (E_RNA) where: Base-Base interactions energy: -891.901 where: short stacking energy: -372.465 Base-Backbone interact. energy: -0.830 local terms energy: -385.803352 where: bonds (distance) C4'-P energy: -69.593 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -85.486 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -116.470 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1177.145849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.145849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.198968 (E_RNA) where: Base-Base interactions energy: -792.777 where: short stacking energy: -343.700 Base-Backbone interact. energy: -1.463 local terms energy: -390.958702 where: bonds (distance) C4'-P energy: -73.467 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -55.025 tors. eta vs tors. theta energy: -108.650 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1149.651171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.651171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.148151 (E_RNA) where: Base-Base interactions energy: -805.294 where: short stacking energy: -356.434 Base-Backbone interact. energy: 1.445 local terms energy: -354.299151 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -72.720 flat angles C4'-P-C4' energy: -77.475 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -106.001 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1124.241374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.241374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.480612 (E_RNA) where: Base-Base interactions energy: -765.609 where: short stacking energy: -332.395 Base-Backbone interact. energy: -0.535 local terms energy: -363.336861 where: bonds (distance) C4'-P energy: -71.095 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -72.286 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -102.131 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1015.132410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.132410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.888885 (E_RNA) where: Base-Base interactions energy: -693.914 where: short stacking energy: -287.757 Base-Backbone interact. energy: 0.268 local terms energy: -329.242956 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -73.734 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -91.794 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -926.528659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.528659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.349710 (E_RNA) where: Base-Base interactions energy: -641.745 where: short stacking energy: -263.028 Base-Backbone interact. energy: -1.019 local terms energy: -286.585984 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -898.010570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.010570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.342901 (E_RNA) where: Base-Base interactions energy: -616.848 where: short stacking energy: -245.709 Base-Backbone interact. energy: 1.134 local terms energy: -285.628617 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -849.506861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.506861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.138947 (E_RNA) where: Base-Base interactions energy: -559.645 where: short stacking energy: -245.551 Base-Backbone interact. energy: -0.946 local terms energy: -293.547998 where: bonds (distance) C4'-P energy: -62.999 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1331.852710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.852710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.100199 (E_RNA) where: Base-Base interactions energy: -910.141 where: short stacking energy: -398.417 Base-Backbone interact. energy: 0.923 local terms energy: -430.882001 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -81.522 flat angles C4'-P-C4' energy: -93.332 flat angles P-C4'-P energy: -63.757 tors. eta vs tors. theta energy: -122.333 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1273.642584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.642584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.676589 (E_RNA) where: Base-Base interactions energy: -856.341 where: short stacking energy: -372.080 Base-Backbone interact. energy: -0.704 local terms energy: -425.631855 where: bonds (distance) C4'-P energy: -77.841 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -89.648 flat angles P-C4'-P energy: -64.468 tors. eta vs tors. theta energy: -110.640 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1272.041135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.041135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.966905 (E_RNA) where: Base-Base interactions energy: -891.675 where: short stacking energy: -372.441 Base-Backbone interact. energy: 0.727 local terms energy: -388.018910 where: bonds (distance) C4'-P energy: -58.754 bonds (distance) P-C4' energy: -72.097 flat angles C4'-P-C4' energy: -87.865 flat angles P-C4'-P energy: -59.313 tors. eta vs tors. theta energy: -109.991 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1189.576675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.576675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.135735 (E_RNA) where: Base-Base interactions energy: -837.120 where: short stacking energy: -364.021 Base-Backbone interact. energy: -0.078 local terms energy: -362.937709 where: bonds (distance) C4'-P energy: -65.983 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -51.893 tors. eta vs tors. theta energy: -104.265 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1139.799605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.799605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.453509 (E_RNA) where: Base-Base interactions energy: -781.943 where: short stacking energy: -328.378 Base-Backbone interact. energy: 0.103 local terms energy: -363.612523 where: bonds (distance) C4'-P energy: -69.048 bonds (distance) P-C4' energy: -69.260 flat angles C4'-P-C4' energy: -74.197 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -98.735 Dist. restrs. and SS energy: 5.654 (S_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: 381 Temperature: 1.150000 Total energy: -1117.838281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.838281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.661881 (E_RNA) where: Base-Base interactions energy: -770.598 where: short stacking energy: -347.529 Base-Backbone interact. energy: -1.616 local terms energy: -350.448472 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -103.395 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1039.287866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.287866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.341998 (E_RNA) where: Base-Base interactions energy: -718.660 where: short stacking energy: -320.771 Base-Backbone interact. energy: -0.620 local terms energy: -333.062198 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -73.370 flat angles P-C4'-P energy: -47.030 tors. eta vs tors. theta energy: -98.947 Dist. restrs. and SS energy: 13.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -919.168065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.168065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.807786 (E_RNA) where: Base-Base interactions energy: -612.668 where: short stacking energy: -244.665 Base-Backbone interact. energy: -0.543 local terms energy: -311.597084 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -76.491 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -72.643 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -942.412506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.412506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.287460 (E_RNA) where: Base-Base interactions energy: -656.564 where: short stacking energy: -291.184 Base-Backbone interact. energy: -0.574 local terms energy: -288.149632 where: bonds (distance) C4'-P energy: -65.718 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -85.367 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -820.175648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.175648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.838803 (E_RNA) where: Base-Base interactions energy: -556.265 where: short stacking energy: -229.406 Base-Backbone interact. energy: -3.296 local terms energy: -266.277496 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1329.832287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.832287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.861912 (E_RNA) where: Base-Base interactions energy: -916.112 where: short stacking energy: -387.631 Base-Backbone interact. energy: 4.978 local terms energy: -425.727962 where: bonds (distance) C4'-P energy: -76.948 bonds (distance) P-C4' energy: -68.852 flat angles C4'-P-C4' energy: -86.176 flat angles P-C4'-P energy: -71.243 tors. eta vs tors. theta energy: -122.509 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1282.524461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.524461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.545673 (E_RNA) where: Base-Base interactions energy: -879.284 where: short stacking energy: -387.044 Base-Backbone interact. energy: 1.596 local terms energy: -412.858060 where: bonds (distance) C4'-P energy: -66.535 bonds (distance) P-C4' energy: -82.428 flat angles C4'-P-C4' energy: -89.047 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -113.397 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1257.552951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.552951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.989891 (E_RNA) where: Base-Base interactions energy: -870.541 where: short stacking energy: -374.502 Base-Backbone interact. energy: -0.453 local terms energy: -393.995982 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -79.827 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -113.602 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1164.250420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.250420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.139848 (E_RNA) where: Base-Base interactions energy: -815.151 where: short stacking energy: -360.857 Base-Backbone interact. energy: -0.991 local terms energy: -359.998055 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -76.360 flat angles C4'-P-C4' energy: -72.126 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -110.703 Dist. restrs. and SS energy: 11.889 (S_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: 382 Temperature: 1.100000 Total energy: -1157.938011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.938011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.146737 (E_RNA) where: Base-Base interactions energy: -775.858 where: short stacking energy: -334.970 Base-Backbone interact. energy: -1.765 local terms energy: -384.523578 where: bonds (distance) C4'-P energy: -75.342 bonds (distance) P-C4' energy: -67.833 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -111.180 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1107.599795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.599795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.670740 (E_RNA) where: Base-Base interactions energy: -763.425 where: short stacking energy: -308.611 Base-Backbone interact. energy: 2.632 local terms energy: -353.877088 where: bonds (distance) C4'-P energy: -66.824 bonds (distance) P-C4' energy: -68.677 flat angles C4'-P-C4' energy: -76.915 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -89.880 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1023.133989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.133989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.266832 (E_RNA) where: Base-Base interactions energy: -684.294 where: short stacking energy: -296.773 Base-Backbone interact. energy: -1.645 local terms energy: -345.327392 where: bonds (distance) C4'-P energy: -63.575 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -76.372 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -99.079 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -937.963716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.963716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.769105 (E_RNA) where: Base-Base interactions energy: -640.811 where: short stacking energy: -282.118 Base-Backbone interact. energy: 0.359 local terms energy: -304.317317 where: bonds (distance) C4'-P energy: -71.133 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -941.844330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.844330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.328573 (E_RNA) where: Base-Base interactions energy: -623.400 where: short stacking energy: -270.372 Base-Backbone interact. energy: 0.653 local terms energy: -320.581587 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -69.594 flat angles C4'-P-C4' energy: -68.707 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -85.744 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -868.700181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.700181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.584323 (E_RNA) where: Base-Base interactions energy: -624.701 where: short stacking energy: -258.002 Base-Backbone interact. energy: -0.984 local terms energy: -245.899596 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1326.402428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.402428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.062033 (E_RNA) where: Base-Base interactions energy: -929.476 where: short stacking energy: -404.694 Base-Backbone interact. energy: 0.677 local terms energy: -404.263445 where: bonds (distance) C4'-P energy: -75.605 bonds (distance) P-C4' energy: -71.140 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -119.164 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1274.085998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.085998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.036989 (E_RNA) where: Base-Base interactions energy: -882.602 where: short stacking energy: -387.293 Base-Backbone interact. energy: -0.713 local terms energy: -397.722136 where: bonds (distance) C4'-P energy: -75.650 bonds (distance) P-C4' energy: -75.630 flat angles C4'-P-C4' energy: -86.423 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -111.107 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1250.285316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.285316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.457102 (E_RNA) where: Base-Base interactions energy: -855.594 where: short stacking energy: -363.535 Base-Backbone interact. energy: -0.955 local terms energy: -401.908362 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -65.630 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -67.131 tors. eta vs tors. theta energy: -122.039 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1152.758577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.758577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.893850 (E_RNA) where: Base-Base interactions energy: -782.663 where: short stacking energy: -339.091 Base-Backbone interact. energy: -2.192 local terms energy: -372.038993 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -63.478 tors. eta vs tors. theta energy: -107.130 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1139.308926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.308926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.974799 (E_RNA) where: Base-Base interactions energy: -792.893 where: short stacking energy: -359.267 Base-Backbone interact. energy: 1.406 local terms energy: -358.487529 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -74.959 flat angles P-C4'-P energy: -52.681 tors. eta vs tors. theta energy: -109.188 Dist. restrs. and SS energy: 10.666 (S_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: 383 Temperature: 1.150000 Total energy: -1085.350812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.350812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.986786 (E_RNA) where: Base-Base interactions energy: -757.139 where: short stacking energy: -321.690 Base-Backbone interact. energy: 0.613 local terms energy: -331.460769 where: bonds (distance) C4'-P energy: -63.919 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1022.740110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.740110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.298307 (E_RNA) where: Base-Base interactions energy: -675.679 where: short stacking energy: -293.802 Base-Backbone interact. energy: 0.701 local terms energy: -354.320855 where: bonds (distance) C4'-P energy: -77.466 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -98.375 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -945.149478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.149478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.019023 (E_RNA) where: Base-Base interactions energy: -624.470 where: short stacking energy: -264.074 Base-Backbone interact. energy: 0.356 local terms energy: -328.905532 where: bonds (distance) C4'-P energy: -71.924 bonds (distance) P-C4' energy: -70.918 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -83.509 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -910.440025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.440025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.848514 (E_RNA) where: Base-Base interactions energy: -610.034 where: short stacking energy: -260.923 Base-Backbone interact. energy: 0.522 local terms energy: -306.336581 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 5.408 (S_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: 383 Temperature: 1.350000 Total energy: -920.598245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.598245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.857714 (E_RNA) where: Base-Base interactions energy: -628.708 where: short stacking energy: -274.642 Base-Backbone interact. energy: -1.678 local terms energy: -292.471918 where: bonds (distance) C4'-P energy: -59.382 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -78.145 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1330.303138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.303138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.632844 (E_RNA) where: Base-Base interactions energy: -935.296 where: short stacking energy: -392.497 Base-Backbone interact. energy: -1.670 local terms energy: -401.666968 where: bonds (distance) C4'-P energy: -73.500 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -84.222 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -125.258 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1282.849258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.849258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.604920 (E_RNA) where: Base-Base interactions energy: -885.257 where: short stacking energy: -367.328 Base-Backbone interact. energy: 0.190 local terms energy: -403.538260 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -73.035 flat angles C4'-P-C4' energy: -87.647 flat angles P-C4'-P energy: -61.657 tors. eta vs tors. theta energy: -113.585 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1255.546530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.546530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.216962 (E_RNA) where: Base-Base interactions energy: -862.514 where: short stacking energy: -368.264 Base-Backbone interact. energy: -0.579 local terms energy: -401.124384 where: bonds (distance) C4'-P energy: -74.863 bonds (distance) P-C4' energy: -81.459 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -55.192 tors. eta vs tors. theta energy: -109.307 Dist. restrs. and SS energy: 8.670 (S_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: 384 Temperature: 1.050000 Total energy: -1146.401342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.401342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.603227 (E_RNA) where: Base-Base interactions energy: -784.673 where: short stacking energy: -349.260 Base-Backbone interact. energy: -0.716 local terms energy: -364.214002 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -114.305 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1135.150795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.150795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.721501 (E_RNA) where: Base-Base interactions energy: -784.015 where: short stacking energy: -329.393 Base-Backbone interact. energy: -0.114 local terms energy: -362.592287 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -69.766 flat angles C4'-P-C4' energy: -74.547 flat angles P-C4'-P energy: -55.951 tors. eta vs tors. theta energy: -98.773 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1093.179274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.179274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.239207 (E_RNA) where: Base-Base interactions energy: -761.343 where: short stacking energy: -328.081 Base-Backbone interact. energy: -1.988 local terms energy: -338.907923 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -997.914318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.914318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.459383 (E_RNA) where: Base-Base interactions energy: -664.572 where: short stacking energy: -286.936 Base-Backbone interact. energy: -1.130 local terms energy: -336.758163 where: bonds (distance) C4'-P energy: -65.050 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -70.655 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -87.145 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -987.020617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.020617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.952818 (E_RNA) where: Base-Base interactions energy: -681.289 where: short stacking energy: -291.048 Base-Backbone interact. energy: -0.796 local terms energy: -313.867326 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 8.932 (S_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: 384 Temperature: 1.300000 Total energy: -921.571900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.571900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.461430 (E_RNA) where: Base-Base interactions energy: -622.600 where: short stacking energy: -263.157 Base-Backbone interact. energy: 0.349 local terms energy: -304.210311 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -72.032 Dist. restrs. and SS energy: 4.890 (S_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: 384 Temperature: 1.350000 Total energy: -890.462403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.462403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.399364 (E_RNA) where: Base-Base interactions energy: -606.485 where: short stacking energy: -255.676 Base-Backbone interact. energy: 2.009 local terms energy: -290.923596 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -77.482 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1288.040391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.040391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.950551 (E_RNA) where: Base-Base interactions energy: -900.362 where: short stacking energy: -379.489 Base-Backbone interact. energy: -1.352 local terms energy: -393.236960 where: bonds (distance) C4'-P energy: -62.037 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -90.354 flat angles P-C4'-P energy: -62.457 tors. eta vs tors. theta energy: -110.731 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1274.598690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.598690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.529257 (E_RNA) where: Base-Base interactions energy: -877.187 where: short stacking energy: -382.339 Base-Backbone interact. energy: -1.335 local terms energy: -401.006935 where: bonds (distance) C4'-P energy: -77.260 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -83.609 flat angles P-C4'-P energy: -55.535 tors. eta vs tors. theta energy: -117.855 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1261.523158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.523158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.842917 (E_RNA) where: Base-Base interactions energy: -866.066 where: short stacking energy: -354.938 Base-Backbone interact. energy: 2.153 local terms energy: -404.929635 where: bonds (distance) C4'-P energy: -73.586 bonds (distance) P-C4' energy: -79.634 flat angles C4'-P-C4' energy: -84.930 flat angles P-C4'-P energy: -58.393 tors. eta vs tors. theta energy: -108.386 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1165.131537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.131537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.820473 (E_RNA) where: Base-Base interactions energy: -801.424 where: short stacking energy: -351.329 Base-Backbone interact. energy: -0.068 local terms energy: -367.328066 where: bonds (distance) C4'-P energy: -72.888 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -105.406 Dist. restrs. and SS energy: 3.689 (S_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: 385 Temperature: 1.100000 Total energy: -1142.514238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.514238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.322839 (E_RNA) where: Base-Base interactions energy: -797.876 where: short stacking energy: -325.665 Base-Backbone interact. energy: 1.216 local terms energy: -353.662512 where: bonds (distance) C4'-P energy: -67.715 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -80.175 flat angles P-C4'-P energy: -49.083 tors. eta vs tors. theta energy: -91.398 Dist. restrs. and SS energy: 7.809 (S_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: 385 Temperature: 1.150000 Total energy: -1118.489558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.489558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.249366 (E_RNA) where: Base-Base interactions energy: -768.375 where: short stacking energy: -331.501 Base-Backbone interact. energy: -2.580 local terms energy: -354.294378 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -71.556 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -109.276 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -990.360704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.360704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.670350 (E_RNA) where: Base-Base interactions energy: -680.471 where: short stacking energy: -265.966 Base-Backbone interact. energy: -0.685 local terms energy: -312.514189 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -79.724 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -77.147 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -954.187960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.187960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.640271 (E_RNA) where: Base-Base interactions energy: -647.012 where: short stacking energy: -274.186 Base-Backbone interact. energy: -0.922 local terms energy: -313.705656 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -72.625 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -87.622 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -897.229375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.229375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.541469 (E_RNA) where: Base-Base interactions energy: -599.192 where: short stacking energy: -247.676 Base-Backbone interact. energy: -0.262 local terms energy: -299.087505 where: bonds (distance) C4'-P energy: -72.962 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -73.455 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -923.620476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.620476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.026005 (E_RNA) where: Base-Base interactions energy: -630.630 where: short stacking energy: -260.413 Base-Backbone interact. energy: -1.211 local terms energy: -295.185753 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1309.120794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.120794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.444939 (E_RNA) where: Base-Base interactions energy: -894.889 where: short stacking energy: -387.316 Base-Backbone interact. energy: -0.112 local terms energy: -421.443729 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -78.794 flat angles C4'-P-C4' energy: -89.831 flat angles P-C4'-P energy: -60.346 tors. eta vs tors. theta energy: -115.776 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1289.248147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.248147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.029706 (E_RNA) where: Base-Base interactions energy: -877.909 where: short stacking energy: -392.157 Base-Backbone interact. energy: -0.989 local terms energy: -420.130957 where: bonds (distance) C4'-P energy: -80.221 bonds (distance) P-C4' energy: -74.740 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -60.393 tors. eta vs tors. theta energy: -120.041 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1272.792779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.792779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.695631 (E_RNA) where: Base-Base interactions energy: -886.408 where: short stacking energy: -363.161 Base-Backbone interact. energy: -0.496 local terms energy: -393.791744 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -74.445 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -57.313 tors. eta vs tors. theta energy: -110.995 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1154.081552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.081552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.631085 (E_RNA) where: Base-Base interactions energy: -787.342 where: short stacking energy: -346.850 Base-Backbone interact. energy: -0.636 local terms energy: -370.653149 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -83.092 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1154.216383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.216383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.898137 (E_RNA) where: Base-Base interactions energy: -796.741 where: short stacking energy: -348.070 Base-Backbone interact. energy: -3.281 local terms energy: -365.875773 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -78.577 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -109.971 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1141.296045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.296045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.514543 (E_RNA) where: Base-Base interactions energy: -804.185 where: short stacking energy: -345.419 Base-Backbone interact. energy: -2.056 local terms energy: -343.272845 where: bonds (distance) C4'-P energy: -65.439 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -99.689 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1000.987126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.987126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.230795 (E_RNA) where: Base-Base interactions energy: -680.108 where: short stacking energy: -281.961 Base-Backbone interact. energy: -3.359 local terms energy: -318.763198 where: bonds (distance) C4'-P energy: -67.275 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -71.084 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -80.945 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1013.183192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.183192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.533287 (E_RNA) where: Base-Base interactions energy: -706.001 where: short stacking energy: -302.719 Base-Backbone interact. energy: 2.560 local terms energy: -318.092262 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -65.581 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -87.027 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -978.304008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.304008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.614737 (E_RNA) where: Base-Base interactions energy: -656.180 where: short stacking energy: -256.378 Base-Backbone interact. energy: -1.918 local terms energy: -322.516771 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -74.716 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -82.775 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -898.510107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.510107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.999211 (E_RNA) where: Base-Base interactions energy: -612.330 where: short stacking energy: -248.446 Base-Backbone interact. energy: 0.669 local terms energy: -289.338122 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -66.819 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -71.291 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1312.454459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.454459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.342131 (E_RNA) where: Base-Base interactions energy: -919.759 where: short stacking energy: -387.268 Base-Backbone interact. energy: 0.701 local terms energy: -401.284145 where: bonds (distance) C4'-P energy: -65.583 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -88.410 flat angles P-C4'-P energy: -57.467 tors. eta vs tors. theta energy: -118.961 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1312.350796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.350796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.777562 (E_RNA) where: Base-Base interactions energy: -917.773 where: short stacking energy: -382.439 Base-Backbone interact. energy: -0.427 local terms energy: -401.577116 where: bonds (distance) C4'-P energy: -65.484 bonds (distance) P-C4' energy: -75.789 flat angles C4'-P-C4' energy: -81.257 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -120.584 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1252.166409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.166409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.206628 (E_RNA) where: Base-Base interactions energy: -873.484 where: short stacking energy: -381.217 Base-Backbone interact. energy: -1.237 local terms energy: -386.484843 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -77.855 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -60.456 tors. eta vs tors. theta energy: -114.459 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1175.056358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.056358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.917417 (E_RNA) where: Base-Base interactions energy: -786.985 where: short stacking energy: -344.499 Base-Backbone interact. energy: -1.189 local terms energy: -390.743657 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -79.862 flat angles C4'-P-C4' energy: -81.563 flat angles P-C4'-P energy: -51.274 tors. eta vs tors. theta energy: -110.266 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1168.037810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.037810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.211217 (E_RNA) where: Base-Base interactions energy: -785.224 where: short stacking energy: -328.633 Base-Backbone interact. energy: 0.915 local terms energy: -391.902034 where: bonds (distance) C4'-P energy: -79.893 bonds (distance) P-C4' energy: -71.751 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -110.935 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1105.127743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.127743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.947013 (E_RNA) where: Base-Base interactions energy: -788.352 where: short stacking energy: -307.083 Base-Backbone interact. energy: 0.986 local terms energy: -326.580239 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -68.469 flat angles C4'-P-C4' energy: -67.574 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -90.047 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -974.142026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.142026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.971052 (E_RNA) where: Base-Base interactions energy: -648.950 where: short stacking energy: -264.581 Base-Backbone interact. energy: 1.602 local terms energy: -330.622394 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -75.076 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1003.442964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.442964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.023929 (E_RNA) where: Base-Base interactions energy: -703.451 where: short stacking energy: -310.620 Base-Backbone interact. energy: -0.888 local terms energy: -305.685375 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -74.258 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -85.588 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -954.865938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.865938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.342981 (E_RNA) where: Base-Base interactions energy: -647.306 where: short stacking energy: -272.754 Base-Backbone interact. energy: -0.937 local terms energy: -308.099652 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -75.033 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -864.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.510088 (E_RNA) where: Base-Base interactions energy: -575.254 where: short stacking energy: -251.013 Base-Backbone interact. energy: -0.777 local terms energy: -293.479075 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1305.694739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.694739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.910988 (E_RNA) where: Base-Base interactions energy: -911.023 where: short stacking energy: -387.411 Base-Backbone interact. energy: -1.306 local terms energy: -403.581921 where: bonds (distance) C4'-P energy: -73.188 bonds (distance) P-C4' energy: -73.348 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -113.858 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1283.523951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.523951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.661327 (E_RNA) where: Base-Base interactions energy: -901.719 where: short stacking energy: -385.001 Base-Backbone interact. energy: 0.179 local terms energy: -389.121218 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -77.587 flat angles C4'-P-C4' energy: -77.054 flat angles P-C4'-P energy: -52.944 tors. eta vs tors. theta energy: -119.138 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1244.505398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.505398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.190727 (E_RNA) where: Base-Base interactions energy: -857.049 where: short stacking energy: -363.854 Base-Backbone interact. energy: -1.512 local terms energy: -395.629950 where: bonds (distance) C4'-P energy: -76.239 bonds (distance) P-C4' energy: -62.775 flat angles C4'-P-C4' energy: -81.908 flat angles P-C4'-P energy: -65.754 tors. eta vs tors. theta energy: -108.954 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1166.052152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.052152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.500470 (E_RNA) where: Base-Base interactions energy: -790.906 where: short stacking energy: -346.295 Base-Backbone interact. energy: -2.932 local terms energy: -376.662116 where: bonds (distance) C4'-P energy: -61.432 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -112.193 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1190.551242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.551242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.145042 (E_RNA) where: Base-Base interactions energy: -822.052 where: short stacking energy: -361.432 Base-Backbone interact. energy: -2.183 local terms energy: -373.909772 where: bonds (distance) C4'-P energy: -69.992 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -76.113 flat angles P-C4'-P energy: -53.534 tors. eta vs tors. theta energy: -109.548 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1089.239242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.239242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.920012 (E_RNA) where: Base-Base interactions energy: -754.716 where: short stacking energy: -324.253 Base-Backbone interact. energy: -1.301 local terms energy: -342.902809 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -89.899 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -990.037608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.037608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.750553 (E_RNA) where: Base-Base interactions energy: -671.103 where: short stacking energy: -275.728 Base-Backbone interact. energy: -2.155 local terms energy: -322.492163 where: bonds (distance) C4'-P energy: -60.642 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -969.123314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.123314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.599264 (E_RNA) where: Base-Base interactions energy: -656.376 where: short stacking energy: -283.553 Base-Backbone interact. energy: -1.396 local terms energy: -319.826827 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -72.808 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 8.476 (S_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: 388 Temperature: 1.300000 Total energy: -1010.628759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.628759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.826023 (E_RNA) where: Base-Base interactions energy: -678.757 where: short stacking energy: -284.736 Base-Backbone interact. energy: -1.649 local terms energy: -331.419950 where: bonds (distance) C4'-P energy: -71.736 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -81.181 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -852.915420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.915420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.914445 (E_RNA) where: Base-Base interactions energy: -575.872 where: short stacking energy: -229.391 Base-Backbone interact. energy: -0.802 local terms energy: -284.240355 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -62.692 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1324.709442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.709442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.300727 (E_RNA) where: Base-Base interactions energy: -919.017 where: short stacking energy: -391.135 Base-Backbone interact. energy: -0.788 local terms energy: -413.496717 where: bonds (distance) C4'-P energy: -72.042 bonds (distance) P-C4' energy: -74.378 flat angles C4'-P-C4' energy: -92.573 flat angles P-C4'-P energy: -62.943 tors. eta vs tors. theta energy: -111.561 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1291.777639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.777639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.570612 (E_RNA) where: Base-Base interactions energy: -881.377 where: short stacking energy: -383.975 Base-Backbone interact. energy: -0.393 local terms energy: -416.800530 where: bonds (distance) C4'-P energy: -70.088 bonds (distance) P-C4' energy: -79.855 flat angles C4'-P-C4' energy: -84.588 flat angles P-C4'-P energy: -64.211 tors. eta vs tors. theta energy: -118.058 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1270.541410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.541410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.557566 (E_RNA) where: Base-Base interactions energy: -884.953 where: short stacking energy: -393.754 Base-Backbone interact. energy: -0.568 local terms energy: -392.036906 where: bonds (distance) C4'-P energy: -74.056 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -52.406 tors. eta vs tors. theta energy: -120.070 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1209.153200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.153200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.858441 (E_RNA) where: Base-Base interactions energy: -840.877 where: short stacking energy: -370.342 Base-Backbone interact. energy: -0.178 local terms energy: -375.803442 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -67.790 tors. eta vs tors. theta energy: -109.506 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1139.785082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.785082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.237623 (E_RNA) where: Base-Base interactions energy: -786.428 where: short stacking energy: -335.216 Base-Backbone interact. energy: -1.679 local terms energy: -355.130920 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -71.518 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -47.396 tors. eta vs tors. theta energy: -106.858 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1117.995547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.995547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.570125 (E_RNA) where: Base-Base interactions energy: -783.022 where: short stacking energy: -334.271 Base-Backbone interact. energy: -1.193 local terms energy: -339.354623 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -101.254 Dist. restrs. and SS energy: 5.575 (S_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: 389 Temperature: 1.200000 Total energy: -992.344464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.344464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.655738 (E_RNA) where: Base-Base interactions energy: -673.788 where: short stacking energy: -286.236 Base-Backbone interact. energy: -0.338 local terms energy: -319.529890 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -83.765 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -958.849334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.849334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.119810 (E_RNA) where: Base-Base interactions energy: -674.891 where: short stacking energy: -287.091 Base-Backbone interact. energy: 1.116 local terms energy: -290.345128 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: 5.270 (S_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: 389 Temperature: 1.300000 Total energy: -991.779554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.779554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.355871 (E_RNA) where: Base-Base interactions energy: -684.077 where: short stacking energy: -280.938 Base-Backbone interact. energy: -0.964 local terms energy: -310.315227 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -86.840 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -882.361540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.361540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.321321 (E_RNA) where: Base-Base interactions energy: -592.111 where: short stacking energy: -241.692 Base-Backbone interact. energy: -1.954 local terms energy: -295.256373 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -69.330 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1321.287387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.287387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.626911 (E_RNA) where: Base-Base interactions energy: -906.679 where: short stacking energy: -386.797 Base-Backbone interact. energy: 0.776 local terms energy: -423.723969 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -83.233 flat angles C4'-P-C4' energy: -85.888 flat angles P-C4'-P energy: -62.116 tors. eta vs tors. theta energy: -118.256 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1298.840146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.840146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.260805 (E_RNA) where: Base-Base interactions energy: -919.088 where: short stacking energy: -401.807 Base-Backbone interact. energy: -0.274 local terms energy: -385.898797 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -58.472 tors. eta vs tors. theta energy: -119.299 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1248.395948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.395948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.724913 (E_RNA) where: Base-Base interactions energy: -873.173 where: short stacking energy: -370.356 Base-Backbone interact. energy: 1.072 local terms energy: -386.623033 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -82.340 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -115.198 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1211.712155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.712155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.965974 (E_RNA) where: Base-Base interactions energy: -845.523 where: short stacking energy: -364.826 Base-Backbone interact. energy: -1.254 local terms energy: -370.189500 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -67.000 flat angles C4'-P-C4' energy: -86.919 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -109.511 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1152.459160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.459160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.196916 (E_RNA) where: Base-Base interactions energy: -774.004 where: short stacking energy: -331.988 Base-Backbone interact. energy: -0.188 local terms energy: -383.004815 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -70.463 flat angles C4'-P-C4' energy: -80.127 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -105.571 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1115.144038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.144038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.463869 (E_RNA) where: Base-Base interactions energy: -769.878 where: short stacking energy: -322.930 Base-Backbone interact. energy: -1.162 local terms energy: -354.423627 where: bonds (distance) C4'-P energy: -71.434 bonds (distance) P-C4' energy: -70.500 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -94.956 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1022.931301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.931301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.781193 (E_RNA) where: Base-Base interactions energy: -678.362 where: short stacking energy: -300.761 Base-Backbone interact. energy: -1.246 local terms energy: -350.173971 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -80.197 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -988.951454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.951454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.644856 (E_RNA) where: Base-Base interactions energy: -664.856 where: short stacking energy: -286.022 Base-Backbone interact. energy: 0.076 local terms energy: -325.865198 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -84.380 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -79.503 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -928.987031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.987031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.543637 (E_RNA) where: Base-Base interactions energy: -618.143 where: short stacking energy: -254.953 Base-Backbone interact. energy: 3.133 local terms energy: -316.533552 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -67.489 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -76.161 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -928.025022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.025022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.773802 (E_RNA) where: Base-Base interactions energy: -627.989 where: short stacking energy: -259.585 Base-Backbone interact. energy: -0.857 local terms energy: -302.928390 where: bonds (distance) C4'-P energy: -70.912 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1319.663191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.663191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.785121 (E_RNA) where: Base-Base interactions energy: -911.348 where: short stacking energy: -374.813 Base-Backbone interact. energy: -0.656 local terms energy: -415.781329 where: bonds (distance) C4'-P energy: -81.314 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -89.412 flat angles P-C4'-P energy: -66.366 tors. eta vs tors. theta energy: -116.307 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1296.158653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.158653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.269341 (E_RNA) where: Base-Base interactions energy: -886.442 where: short stacking energy: -388.580 Base-Backbone interact. energy: 0.240 local terms energy: -419.067446 where: bonds (distance) C4'-P energy: -75.505 bonds (distance) P-C4' energy: -80.329 flat angles C4'-P-C4' energy: -84.701 flat angles P-C4'-P energy: -57.424 tors. eta vs tors. theta energy: -121.108 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1244.293645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.293645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.608701 (E_RNA) where: Base-Base interactions energy: -861.598 where: short stacking energy: -369.089 Base-Backbone interact. energy: 1.516 local terms energy: -393.527012 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -64.776 flat angles C4'-P-C4' energy: -88.149 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -113.110 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1215.805962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.805962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.916252 (E_RNA) where: Base-Base interactions energy: -828.700 where: short stacking energy: -362.850 Base-Backbone interact. energy: 0.861 local terms energy: -395.077729 where: bonds (distance) C4'-P energy: -76.170 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -81.051 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -114.031 Dist. restrs. and SS energy: 7.110 (S_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: 391 Temperature: 1.100000 Total energy: -1169.371802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.371802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.005311 (E_RNA) where: Base-Base interactions energy: -800.123 where: short stacking energy: -348.262 Base-Backbone interact. energy: -0.497 local terms energy: -372.384783 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -81.159 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -112.295 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1128.383088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.383088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.971179 (E_RNA) where: Base-Base interactions energy: -774.431 where: short stacking energy: -322.256 Base-Backbone interact. energy: -0.606 local terms energy: -360.934372 where: bonds (distance) C4'-P energy: -68.401 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -94.119 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -994.495431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.495431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.677729 (E_RNA) where: Base-Base interactions energy: -679.170 where: short stacking energy: -281.898 Base-Backbone interact. energy: 0.276 local terms energy: -317.784621 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -81.151 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -974.980449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.980449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.218969 (E_RNA) where: Base-Base interactions energy: -643.161 where: short stacking energy: -268.963 Base-Backbone interact. energy: -1.181 local terms energy: -332.876778 where: bonds (distance) C4'-P energy: -65.214 bonds (distance) P-C4' energy: -74.153 flat angles C4'-P-C4' energy: -74.757 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -943.459934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.459934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.853723 (E_RNA) where: Base-Base interactions energy: -624.132 where: short stacking energy: -262.205 Base-Backbone interact. energy: 0.344 local terms energy: -323.066133 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -80.422 Dist. restrs. and SS energy: 3.394 (S_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: 391 Temperature: 1.350000 Total energy: -920.004299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.004299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.494814 (E_RNA) where: Base-Base interactions energy: -624.244 where: short stacking energy: -257.227 Base-Backbone interact. energy: -2.628 local terms energy: -295.622207 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -53.564 tors. eta vs tors. theta energy: -75.170 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1348.051240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.051240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.043885 (E_RNA) where: Base-Base interactions energy: -946.018 where: short stacking energy: -395.874 Base-Backbone interact. energy: -0.602 local terms energy: -408.423523 where: bonds (distance) C4'-P energy: -68.444 bonds (distance) P-C4' energy: -71.424 flat angles C4'-P-C4' energy: -87.101 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -119.259 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1310.949137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.949137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.568066 (E_RNA) where: Base-Base interactions energy: -909.580 where: short stacking energy: -403.762 Base-Backbone interact. energy: -0.691 local terms energy: -409.297112 where: bonds (distance) C4'-P energy: -69.072 bonds (distance) P-C4' energy: -73.637 flat angles C4'-P-C4' energy: -88.907 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -125.935 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1257.629360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.629360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.682208 (E_RNA) where: Base-Base interactions energy: -868.454 where: short stacking energy: -381.931 Base-Backbone interact. energy: -1.325 local terms energy: -395.903968 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -85.385 flat angles P-C4'-P energy: -57.042 tors. eta vs tors. theta energy: -120.337 Dist. restrs. and SS energy: 8.053 (S_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: 392 Temperature: 1.050000 Total energy: -1213.834154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.834154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.246031 (E_RNA) where: Base-Base interactions energy: -851.509 where: short stacking energy: -348.979 Base-Backbone interact. energy: 1.370 local terms energy: -369.106166 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -65.833 flat angles C4'-P-C4' energy: -81.469 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -105.640 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1141.680682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.680682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.207412 (E_RNA) where: Base-Base interactions energy: -777.476 where: short stacking energy: -345.387 Base-Backbone interact. energy: -1.321 local terms energy: -366.410537 where: bonds (distance) C4'-P energy: -63.341 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -68.897 flat angles P-C4'-P energy: -57.788 tors. eta vs tors. theta energy: -108.390 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1096.954014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.954014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.993234 (E_RNA) where: Base-Base interactions energy: -773.541 where: short stacking energy: -331.568 Base-Backbone interact. energy: -0.832 local terms energy: -328.620122 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -70.349 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -93.685 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -955.614886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.614886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.893307 (E_RNA) where: Base-Base interactions energy: -650.416 where: short stacking energy: -284.430 Base-Backbone interact. energy: 0.713 local terms energy: -308.190849 where: bonds (distance) C4'-P energy: -65.479 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -67.549 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -946.457178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.457178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.627243 (E_RNA) where: Base-Base interactions energy: -637.348 where: short stacking energy: -274.373 Base-Backbone interact. energy: 0.904 local terms energy: -311.183475 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -943.275512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.275512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.740023 (E_RNA) where: Base-Base interactions energy: -660.609 where: short stacking energy: -283.010 Base-Backbone interact. energy: 1.967 local terms energy: -286.097636 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -82.810 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -827.891887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.891887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.274121 (E_RNA) where: Base-Base interactions energy: -572.101 where: short stacking energy: -229.099 Base-Backbone interact. energy: 0.104 local terms energy: -268.277415 where: bonds (distance) C4'-P energy: -65.869 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 12.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1333.299042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.299042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.682156 (E_RNA) where: Base-Base interactions energy: -936.429 where: short stacking energy: -404.307 Base-Backbone interact. energy: -0.344 local terms energy: -403.908705 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -75.053 flat angles C4'-P-C4' energy: -88.195 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -118.625 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1288.854464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.854464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.695764 (E_RNA) where: Base-Base interactions energy: -885.927 where: short stacking energy: -386.306 Base-Backbone interact. energy: 0.411 local terms energy: -409.180161 where: bonds (distance) C4'-P energy: -73.379 bonds (distance) P-C4' energy: -76.274 flat angles C4'-P-C4' energy: -76.224 flat angles P-C4'-P energy: -63.957 tors. eta vs tors. theta energy: -119.345 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1282.892543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.892543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.990413 (E_RNA) where: Base-Base interactions energy: -889.871 where: short stacking energy: -378.600 Base-Backbone interact. energy: -0.365 local terms energy: -401.755015 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -77.965 flat angles C4'-P-C4' energy: -82.952 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -115.166 Dist. restrs. and SS energy: 9.098 (S_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: 393 Temperature: 1.050000 Total energy: -1220.368413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.368413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.556140 (E_RNA) where: Base-Base interactions energy: -850.382 where: short stacking energy: -367.159 Base-Backbone interact. energy: -2.092 local terms energy: -375.081827 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -68.703 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -115.773 Dist. restrs. and SS energy: 7.188 (S_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: 393 Temperature: 1.100000 Total energy: -1135.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.181545 (E_RNA) where: Base-Base interactions energy: -769.327 where: short stacking energy: -347.194 Base-Backbone interact. energy: -0.952 local terms energy: -368.902492 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -65.965 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -59.682 tors. eta vs tors. theta energy: -108.913 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1116.406983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.406983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.954721 (E_RNA) where: Base-Base interactions energy: -774.797 where: short stacking energy: -336.064 Base-Backbone interact. energy: -0.376 local terms energy: -350.781697 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -68.169 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -98.661 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1004.035176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.035176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.641071 (E_RNA) where: Base-Base interactions energy: -680.253 where: short stacking energy: -291.353 Base-Backbone interact. energy: -2.342 local terms energy: -326.046732 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -81.911 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -84.205 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -991.481241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.481241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.506848 (E_RNA) where: Base-Base interactions energy: -665.632 where: short stacking energy: -278.770 Base-Backbone interact. energy: -2.037 local terms energy: -324.837903 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -81.830 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -935.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.391021 (E_RNA) where: Base-Base interactions energy: -633.822 where: short stacking energy: -268.472 Base-Backbone interact. energy: 4.518 local terms energy: -308.086166 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -66.275 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -864.008760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.008760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.004457 (E_RNA) where: Base-Base interactions energy: -586.760 where: short stacking energy: -231.559 Base-Backbone interact. energy: 1.519 local terms energy: -284.763535 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1322.397295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.397295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.617421 (E_RNA) where: Base-Base interactions energy: -905.943 where: short stacking energy: -384.380 Base-Backbone interact. energy: -0.660 local terms energy: -421.013688 where: bonds (distance) C4'-P energy: -79.564 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -122.913 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1308.048889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.048889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.555681 (E_RNA) where: Base-Base interactions energy: -909.591 where: short stacking energy: -401.440 Base-Backbone interact. energy: -0.263 local terms energy: -406.702441 where: bonds (distance) C4'-P energy: -72.843 bonds (distance) P-C4' energy: -72.093 flat angles C4'-P-C4' energy: -87.584 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -121.974 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1249.210764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.210764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.437295 (E_RNA) where: Base-Base interactions energy: -870.026 where: short stacking energy: -363.509 Base-Backbone interact. energy: 4.645 local terms energy: -390.056627 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -77.076 flat angles C4'-P-C4' energy: -80.561 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -109.449 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1212.422642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.422642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.262768 (E_RNA) where: Base-Base interactions energy: -827.193 where: short stacking energy: -372.714 Base-Backbone interact. energy: -0.828 local terms energy: -393.242135 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -73.331 flat angles P-C4'-P energy: -56.593 tors. eta vs tors. theta energy: -124.037 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1133.005257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.005257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.122491 (E_RNA) where: Base-Base interactions energy: -777.613 where: short stacking energy: -341.153 Base-Backbone interact. energy: -0.050 local terms energy: -358.459725 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -59.911 flat angles C4'-P-C4' energy: -83.468 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -108.149 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1127.139091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.139091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.868853 (E_RNA) where: Base-Base interactions energy: -788.588 where: short stacking energy: -343.169 Base-Backbone interact. energy: -1.235 local terms energy: -346.045796 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -101.257 Dist. restrs. and SS energy: 8.730 (S_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: 394 Temperature: 1.200000 Total energy: -1007.944400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.944400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.051211 (E_RNA) where: Base-Base interactions energy: -664.835 where: short stacking energy: -315.250 Base-Backbone interact. energy: 0.035 local terms energy: -347.251310 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -57.622 tors. eta vs tors. theta energy: -90.036 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -952.213093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.213093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.277775 (E_RNA) where: Base-Base interactions energy: -615.034 where: short stacking energy: -273.711 Base-Backbone interact. energy: -0.678 local terms energy: -338.565599 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -83.098 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -77.300 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -945.214316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.214316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.917192 (E_RNA) where: Base-Base interactions energy: -655.093 where: short stacking energy: -263.345 Base-Backbone interact. energy: -1.325 local terms energy: -290.499175 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -78.269 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -875.607778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.607778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.385483 (E_RNA) where: Base-Base interactions energy: -603.104 where: short stacking energy: -268.169 Base-Backbone interact. energy: 1.490 local terms energy: -282.771141 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1311.383276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.383276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.965240 (E_RNA) where: Base-Base interactions energy: -912.221 where: short stacking energy: -397.465 Base-Backbone interact. energy: 0.795 local terms energy: -407.539916 where: bonds (distance) C4'-P energy: -68.967 bonds (distance) P-C4' energy: -72.458 flat angles C4'-P-C4' energy: -85.624 flat angles P-C4'-P energy: -61.012 tors. eta vs tors. theta energy: -119.479 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1301.418970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.418970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.323132 (E_RNA) where: Base-Base interactions energy: -900.233 where: short stacking energy: -369.613 Base-Backbone interact. energy: 1.278 local terms energy: -410.368510 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -77.534 flat angles C4'-P-C4' energy: -85.830 flat angles P-C4'-P energy: -65.789 tors. eta vs tors. theta energy: -114.059 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1254.307155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.307155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.328452 (E_RNA) where: Base-Base interactions energy: -863.868 where: short stacking energy: -377.401 Base-Backbone interact. energy: -0.155 local terms energy: -398.305266 where: bonds (distance) C4'-P energy: -76.429 bonds (distance) P-C4' energy: -73.627 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -116.366 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1222.631002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.631002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.480745 (E_RNA) where: Base-Base interactions energy: -857.342 where: short stacking energy: -354.349 Base-Backbone interact. energy: -1.458 local terms energy: -370.680760 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -79.795 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -114.570 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1156.082833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.082833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.300333 (E_RNA) where: Base-Base interactions energy: -794.021 where: short stacking energy: -355.561 Base-Backbone interact. energy: -0.918 local terms energy: -365.361198 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -104.792 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1142.991210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.991210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.764053 (E_RNA) where: Base-Base interactions energy: -801.780 where: short stacking energy: -340.068 Base-Backbone interact. energy: 0.007 local terms energy: -351.991341 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -67.302 flat angles C4'-P-C4' energy: -77.331 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -107.830 Dist. restrs. and SS energy: 10.773 (S_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: 395 Temperature: 1.200000 Total energy: -980.276586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.276586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.311380 (E_RNA) where: Base-Base interactions energy: -652.245 where: short stacking energy: -280.050 Base-Backbone interact. energy: -0.646 local terms energy: -331.420169 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -72.337 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -83.399 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -961.148032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.148032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.207889 (E_RNA) where: Base-Base interactions energy: -652.722 where: short stacking energy: -278.858 Base-Backbone interact. energy: -1.151 local terms energy: -312.334290 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -76.413 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -960.793779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.793779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.235348 (E_RNA) where: Base-Base interactions energy: -651.863 where: short stacking energy: -289.261 Base-Backbone interact. energy: 1.920 local terms energy: -314.292413 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -84.253 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -892.080245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.080245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.856500 (E_RNA) where: Base-Base interactions energy: -569.706 where: short stacking energy: -242.759 Base-Backbone interact. energy: -0.675 local terms energy: -332.475293 where: bonds (distance) C4'-P energy: -80.670 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1312.629196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.629196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.304109 (E_RNA) where: Base-Base interactions energy: -902.764 where: short stacking energy: -393.228 Base-Backbone interact. energy: -1.643 local terms energy: -417.896884 where: bonds (distance) C4'-P energy: -78.827 bonds (distance) P-C4' energy: -71.315 flat angles C4'-P-C4' energy: -85.576 flat angles P-C4'-P energy: -60.033 tors. eta vs tors. theta energy: -122.145 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1288.390045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.390045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.533663 (E_RNA) where: Base-Base interactions energy: -883.338 where: short stacking energy: -371.668 Base-Backbone interact. energy: -1.032 local terms energy: -413.164054 where: bonds (distance) C4'-P energy: -78.975 bonds (distance) P-C4' energy: -73.944 flat angles C4'-P-C4' energy: -85.720 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -113.917 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1233.221989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.221989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.332963 (E_RNA) where: Base-Base interactions energy: -848.873 where: short stacking energy: -370.706 Base-Backbone interact. energy: -1.969 local terms energy: -388.490978 where: bonds (distance) C4'-P energy: -69.969 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -81.334 flat angles P-C4'-P energy: -60.936 tors. eta vs tors. theta energy: -115.187 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1235.160523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.160523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.872501 (E_RNA) where: Base-Base interactions energy: -854.042 where: short stacking energy: -373.487 Base-Backbone interact. energy: -1.041 local terms energy: -386.789909 where: bonds (distance) C4'-P energy: -75.345 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -72.743 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -114.482 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1135.762363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.762363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.231991 (E_RNA) where: Base-Base interactions energy: -762.512 where: short stacking energy: -335.504 Base-Backbone interact. energy: 0.582 local terms energy: -378.302154 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -78.584 flat angles C4'-P-C4' energy: -77.692 flat angles P-C4'-P energy: -60.946 tors. eta vs tors. theta energy: -104.281 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1113.711446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.711446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.762993 (E_RNA) where: Base-Base interactions energy: -784.278 where: short stacking energy: -322.946 Base-Backbone interact. energy: 0.726 local terms energy: -339.210940 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -95.424 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -994.570896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.239114 (E_RNA) where: Base-Base interactions energy: -657.313 where: short stacking energy: -281.295 Base-Backbone interact. energy: -0.968 local terms energy: -338.958560 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -69.738 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -50.485 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -972.428725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.428725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.237955 (E_RNA) where: Base-Base interactions energy: -657.428 where: short stacking energy: -276.755 Base-Backbone interact. energy: -1.360 local terms energy: -316.449778 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -937.688218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.688218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.495244 (E_RNA) where: Base-Base interactions energy: -646.566 where: short stacking energy: -270.174 Base-Backbone interact. energy: 0.186 local terms energy: -295.115028 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: 3.807 (S_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: 396 Temperature: 1.350000 Total energy: -874.789568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.789568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.984116 (E_RNA) where: Base-Base interactions energy: -591.071 where: short stacking energy: -249.698 Base-Backbone interact. energy: -0.747 local terms energy: -291.165527 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -74.405 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1290.033985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.033985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.995039 (E_RNA) where: Base-Base interactions energy: -905.391 where: short stacking energy: -405.542 Base-Backbone interact. energy: -0.647 local terms energy: -392.956609 where: bonds (distance) C4'-P energy: -72.899 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -56.018 tors. eta vs tors. theta energy: -115.447 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1302.914051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.914051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.993253 (E_RNA) where: Base-Base interactions energy: -902.676 where: short stacking energy: -385.509 Base-Backbone interact. energy: -0.647 local terms energy: -406.670292 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -78.468 flat angles C4'-P-C4' energy: -83.720 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -124.001 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1231.343424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.343424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.235922 (E_RNA) where: Base-Base interactions energy: -840.188 where: short stacking energy: -347.620 Base-Backbone interact. energy: -2.737 local terms energy: -394.310619 where: bonds (distance) C4'-P energy: -77.806 bonds (distance) P-C4' energy: -73.375 flat angles C4'-P-C4' energy: -93.401 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -104.275 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1221.642589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.642589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.048229 (E_RNA) where: Base-Base interactions energy: -856.036 where: short stacking energy: -364.780 Base-Backbone interact. energy: -1.902 local terms energy: -369.110801 where: bonds (distance) C4'-P energy: -67.802 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -71.452 flat angles P-C4'-P energy: -57.655 tors. eta vs tors. theta energy: -119.047 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1145.503490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.503490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.346224 (E_RNA) where: Base-Base interactions energy: -765.494 where: short stacking energy: -334.952 Base-Backbone interact. energy: -1.026 local terms energy: -382.825768 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -79.605 flat angles C4'-P-C4' energy: -83.066 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -106.028 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1100.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.086030 (E_RNA) where: Base-Base interactions energy: -782.309 where: short stacking energy: -321.720 Base-Backbone interact. energy: -2.012 local terms energy: -324.765067 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -76.848 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -94.907 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1012.596652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.596652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.009082 (E_RNA) where: Base-Base interactions energy: -681.972 where: short stacking energy: -309.458 Base-Backbone interact. energy: -0.315 local terms energy: -333.722442 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -76.608 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -90.236 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -978.617558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.617558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.296036 (E_RNA) where: Base-Base interactions energy: -655.587 where: short stacking energy: -270.799 Base-Backbone interact. energy: -0.929 local terms energy: -325.780527 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -67.518 flat angles C4'-P-C4' energy: -72.660 flat angles P-C4'-P energy: -48.696 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -957.870910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.870910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.870886 (E_RNA) where: Base-Base interactions energy: -662.307 where: short stacking energy: -275.680 Base-Backbone interact. energy: -2.333 local terms energy: -294.231430 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -87.790 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -860.590632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.590632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.450611 (E_RNA) where: Base-Base interactions energy: -576.083 where: short stacking energy: -227.509 Base-Backbone interact. energy: 0.910 local terms energy: -302.278211 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -75.584 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 16.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1325.443358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.443358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.989189 (E_RNA) where: Base-Base interactions energy: -924.649 where: short stacking energy: -404.652 Base-Backbone interact. energy: -0.108 local terms energy: -410.231897 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -84.287 flat angles P-C4'-P energy: -60.557 tors. eta vs tors. theta energy: -121.798 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1263.665595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.665595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.836277 (E_RNA) where: Base-Base interactions energy: -870.819 where: short stacking energy: -393.238 Base-Backbone interact. energy: -0.773 local terms energy: -401.243679 where: bonds (distance) C4'-P energy: -72.592 bonds (distance) P-C4' energy: -75.490 flat angles C4'-P-C4' energy: -88.416 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -119.153 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1235.372371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.372371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.957782 (E_RNA) where: Base-Base interactions energy: -845.809 where: short stacking energy: -362.936 Base-Backbone interact. energy: -0.235 local terms energy: -396.914605 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -83.434 flat angles P-C4'-P energy: -62.656 tors. eta vs tors. theta energy: -117.332 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1194.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.541297 (E_RNA) where: Base-Base interactions energy: -833.132 where: short stacking energy: -357.580 Base-Backbone interact. energy: 1.329 local terms energy: -369.738294 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -85.194 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -104.530 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1139.729468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.729468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.338576 (E_RNA) where: Base-Base interactions energy: -776.389 where: short stacking energy: -330.270 Base-Backbone interact. energy: -0.296 local terms energy: -367.654068 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -84.675 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -108.094 Dist. restrs. and SS energy: 4.609 (S_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: 398 Temperature: 1.150000 Total energy: -1098.186400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.186400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.851493 (E_RNA) where: Base-Base interactions energy: -766.057 where: short stacking energy: -321.196 Base-Backbone interact. energy: 3.238 local terms energy: -347.032994 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -76.304 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -94.485 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1004.247767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.247767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.927045 (E_RNA) where: Base-Base interactions energy: -656.116 where: short stacking energy: -290.809 Base-Backbone interact. energy: -1.197 local terms energy: -349.613415 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -93.146 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -979.840007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.840007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.275137 (E_RNA) where: Base-Base interactions energy: -660.392 where: short stacking energy: -279.304 Base-Backbone interact. energy: -2.082 local terms energy: -320.801710 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -71.563 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -81.216 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -884.352556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.352556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.640925 (E_RNA) where: Base-Base interactions energy: -571.776 where: short stacking energy: -250.869 Base-Backbone interact. energy: -0.572 local terms energy: -318.292007 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -75.923 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -72.081 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -905.651032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.651032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.437011 (E_RNA) where: Base-Base interactions energy: -624.220 where: short stacking energy: -259.785 Base-Backbone interact. energy: 5.480 local terms energy: -292.696972 where: bonds (distance) C4'-P energy: -65.848 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -73.164 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1304.909888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.909888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.933361 (E_RNA) where: Base-Base interactions energy: -920.260 where: short stacking energy: -384.941 Base-Backbone interact. energy: -1.207 local terms energy: -391.466603 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -51.656 tors. eta vs tors. theta energy: -115.532 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1263.179156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.179156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.412160 (E_RNA) where: Base-Base interactions energy: -877.448 where: short stacking energy: -373.333 Base-Backbone interact. energy: -0.661 local terms energy: -391.303397 where: bonds (distance) C4'-P energy: -70.259 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -78.301 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -117.507 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1231.564391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.632992 (E_RNA) where: Base-Base interactions energy: -843.906 where: short stacking energy: -342.784 Base-Backbone interact. energy: -0.507 local terms energy: -396.220222 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -73.785 flat angles C4'-P-C4' energy: -81.669 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -110.921 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1210.483869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.483869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.397415 (E_RNA) where: Base-Base interactions energy: -841.282 where: short stacking energy: -377.367 Base-Backbone interact. energy: 1.240 local terms energy: -378.356250 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -84.758 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -110.258 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1140.345180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.345180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.522239 (E_RNA) where: Base-Base interactions energy: -775.294 where: short stacking energy: -321.074 Base-Backbone interact. energy: -1.143 local terms energy: -368.084636 where: bonds (distance) C4'-P energy: -71.820 bonds (distance) P-C4' energy: -72.235 flat angles C4'-P-C4' energy: -74.631 flat angles P-C4'-P energy: -54.915 tors. eta vs tors. theta energy: -94.483 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1064.441613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.441613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.785998 (E_RNA) where: Base-Base interactions energy: -705.432 where: short stacking energy: -306.723 Base-Backbone interact. energy: -0.378 local terms energy: -360.975781 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -98.861 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1088.257943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.257943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.837900 (E_RNA) where: Base-Base interactions energy: -759.871 where: short stacking energy: -320.829 Base-Backbone interact. energy: -0.106 local terms energy: -337.860885 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -69.578 flat angles C4'-P-C4' energy: -77.489 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -86.059 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -954.901652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.901652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.042506 (E_RNA) where: Base-Base interactions energy: -638.727 where: short stacking energy: -271.842 Base-Backbone interact. energy: -0.037 local terms energy: -318.277981 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -890.705514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.705514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.892648 (E_RNA) where: Base-Base interactions energy: -597.766 where: short stacking energy: -267.636 Base-Backbone interact. energy: -0.646 local terms energy: -298.481066 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -865.553375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.553375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.973391 (E_RNA) where: Base-Base interactions energy: -569.903 where: short stacking energy: -237.093 Base-Backbone interact. energy: -0.999 local terms energy: -297.071697 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -75.792 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1312.088392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.088392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.039856 (E_RNA) where: Base-Base interactions energy: -900.225 where: short stacking energy: -397.993 Base-Backbone interact. energy: 0.297 local terms energy: -419.112354 where: bonds (distance) C4'-P energy: -77.585 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -87.215 flat angles P-C4'-P energy: -62.707 tors. eta vs tors. theta energy: -121.982 Dist. restrs. and SS energy: 6.951 (S_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: 400 Temperature: 0.950000 Total energy: -1285.533756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.559048 (E_RNA) where: Base-Base interactions energy: -894.035 where: short stacking energy: -393.084 Base-Backbone interact. energy: -0.801 local terms energy: -399.722492 where: bonds (distance) C4'-P energy: -69.113 bonds (distance) P-C4' energy: -71.594 flat angles C4'-P-C4' energy: -84.832 flat angles P-C4'-P energy: -59.511 tors. eta vs tors. theta energy: -114.672 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1247.067815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.067815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.834227 (E_RNA) where: Base-Base interactions energy: -860.921 where: short stacking energy: -367.228 Base-Backbone interact. energy: -0.550 local terms energy: -395.362965 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -80.360 flat angles P-C4'-P energy: -59.684 tors. eta vs tors. theta energy: -113.041 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1191.560240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.560240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.507860 (E_RNA) where: Base-Base interactions energy: -813.801 where: short stacking energy: -349.692 Base-Backbone interact. energy: -3.784 local terms energy: -379.922419 where: bonds (distance) C4'-P energy: -69.540 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -81.571 flat angles P-C4'-P energy: -59.298 tors. eta vs tors. theta energy: -108.852 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1147.609754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.609754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.648124 (E_RNA) where: Base-Base interactions energy: -791.525 where: short stacking energy: -333.669 Base-Backbone interact. energy: -1.158 local terms energy: -359.965159 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -104.227 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1066.772437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.772437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.859004 (E_RNA) where: Base-Base interactions energy: -722.228 where: short stacking energy: -304.841 Base-Backbone interact. energy: -1.691 local terms energy: -343.940303 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -71.944 flat angles C4'-P-C4' energy: -78.442 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1046.056882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.056882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.490235 (E_RNA) where: Base-Base interactions energy: -736.558 where: short stacking energy: -295.313 Base-Backbone interact. energy: 1.645 local terms energy: -325.576938 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: 14.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -977.960769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.960769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.585952 (E_RNA) where: Base-Base interactions energy: -661.154 where: short stacking energy: -281.851 Base-Backbone interact. energy: 0.443 local terms energy: -318.875135 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -83.685 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -891.193434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.193434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.760807 (E_RNA) where: Base-Base interactions energy: -604.254 where: short stacking energy: -246.442 Base-Backbone interact. energy: 1.819 local terms energy: -292.326041 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -67.572 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -876.106899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.106899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.117178 (E_RNA) where: Base-Base interactions energy: -593.690 where: short stacking energy: -250.812 Base-Backbone interact. energy: 7.850 local terms energy: -302.277037 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -73.909 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1314.777368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.777368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.380377 (E_RNA) where: Base-Base interactions energy: -890.069 where: short stacking energy: -400.334 Base-Backbone interact. energy: -2.064 local terms energy: -429.248159 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -79.148 flat angles C4'-P-C4' energy: -87.531 flat angles P-C4'-P energy: -66.405 tors. eta vs tors. theta energy: -126.149 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1288.239463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.239463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.881520 (E_RNA) where: Base-Base interactions energy: -902.485 where: short stacking energy: -381.305 Base-Backbone interact. energy: -1.265 local terms energy: -393.131221 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -70.292 flat angles C4'-P-C4' energy: -82.749 flat angles P-C4'-P energy: -61.726 tors. eta vs tors. theta energy: -117.458 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1262.743943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.743943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.765854 (E_RNA) where: Base-Base interactions energy: -869.609 where: short stacking energy: -375.873 Base-Backbone interact. energy: 1.226 local terms energy: -402.383350 where: bonds (distance) C4'-P energy: -71.324 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -87.406 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -121.272 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1180.282413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.282413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.061954 (E_RNA) where: Base-Base interactions energy: -802.550 where: short stacking energy: -348.295 Base-Backbone interact. energy: -1.184 local terms energy: -380.327644 where: bonds (distance) C4'-P energy: -76.878 bonds (distance) P-C4' energy: -61.785 flat angles C4'-P-C4' energy: -78.309 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -110.369 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1156.720140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.720140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.832098 (E_RNA) where: Base-Base interactions energy: -792.403 where: short stacking energy: -330.914 Base-Backbone interact. energy: -0.804 local terms energy: -371.625441 where: bonds (distance) C4'-P energy: -68.497 bonds (distance) P-C4' energy: -61.863 flat angles C4'-P-C4' energy: -89.205 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -98.215 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1116.096471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.096471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.132463 (E_RNA) where: Base-Base interactions energy: -769.572 where: short stacking energy: -324.425 Base-Backbone interact. energy: -0.642 local terms energy: -355.919047 where: bonds (distance) C4'-P energy: -66.713 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -82.713 flat angles P-C4'-P energy: -48.310 tors. eta vs tors. theta energy: -102.681 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1031.823380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.823380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.412429 (E_RNA) where: Base-Base interactions energy: -701.720 where: short stacking energy: -303.134 Base-Backbone interact. energy: -1.110 local terms energy: -331.581852 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -77.703 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -968.026796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.026796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.927359 (E_RNA) where: Base-Base interactions energy: -674.474 where: short stacking energy: -288.187 Base-Backbone interact. energy: -0.798 local terms energy: -295.655287 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -883.412106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.412106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.730194 (E_RNA) where: Base-Base interactions energy: -586.536 where: short stacking energy: -228.837 Base-Backbone interact. energy: -0.683 local terms energy: -298.511294 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -69.918 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -856.720093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.720093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.857224 (E_RNA) where: Base-Base interactions energy: -584.230 where: short stacking energy: -243.643 Base-Backbone interact. energy: -1.001 local terms energy: -277.625713 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1308.512834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.512834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.306554 (E_RNA) where: Base-Base interactions energy: -899.710 where: short stacking energy: -388.558 Base-Backbone interact. energy: -0.913 local terms energy: -417.684171 where: bonds (distance) C4'-P energy: -78.175 bonds (distance) P-C4' energy: -76.353 flat angles C4'-P-C4' energy: -83.802 flat angles P-C4'-P energy: -63.637 tors. eta vs tors. theta energy: -115.718 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1279.131986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.131986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.810679 (E_RNA) where: Base-Base interactions energy: -887.500 where: short stacking energy: -378.124 Base-Backbone interact. energy: -0.641 local terms energy: -398.670431 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -75.651 flat angles C4'-P-C4' energy: -89.837 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -114.481 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1247.481941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.481941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.072607 (E_RNA) where: Base-Base interactions energy: -868.478 where: short stacking energy: -368.458 Base-Backbone interact. energy: -0.568 local terms energy: -387.027014 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -75.700 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -111.900 Dist. restrs. and SS energy: 8.591 (S_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: 402 Temperature: 1.050000 Total energy: -1202.005927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.005927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.369922 (E_RNA) where: Base-Base interactions energy: -822.171 where: short stacking energy: -365.049 Base-Backbone interact. energy: -3.040 local terms energy: -379.158825 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -85.808 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -128.646 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1156.679089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.679089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.336095 (E_RNA) where: Base-Base interactions energy: -812.927 where: short stacking energy: -329.377 Base-Backbone interact. energy: -2.559 local terms energy: -348.850152 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -73.335 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -102.078 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1097.606582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.606582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.841650 (E_RNA) where: Base-Base interactions energy: -764.239 where: short stacking energy: -324.112 Base-Backbone interact. energy: -1.512 local terms energy: -342.090864 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -77.356 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -90.891 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1016.174254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.285963 (E_RNA) where: Base-Base interactions energy: -660.223 where: short stacking energy: -287.165 Base-Backbone interact. energy: -0.455 local terms energy: -357.608010 where: bonds (distance) C4'-P energy: -70.081 bonds (distance) P-C4' energy: -69.801 flat angles C4'-P-C4' energy: -76.660 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -93.590 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1025.362604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.362604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.228507 (E_RNA) where: Base-Base interactions energy: -693.989 where: short stacking energy: -292.298 Base-Backbone interact. energy: 3.312 local terms energy: -336.550940 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -92.873 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -940.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.806641 (E_RNA) where: Base-Base interactions energy: -625.619 where: short stacking energy: -275.767 Base-Backbone interact. energy: -0.842 local terms energy: -316.345419 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -82.830 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -878.743293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.743293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.048402 (E_RNA) where: Base-Base interactions energy: -593.983 where: short stacking energy: -255.619 Base-Backbone interact. energy: -1.852 local terms energy: -286.213636 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1321.327920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.327920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.177295 (E_RNA) where: Base-Base interactions energy: -923.313 where: short stacking energy: -406.992 Base-Backbone interact. energy: 1.693 local terms energy: -406.557363 where: bonds (distance) C4'-P energy: -70.996 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -78.931 flat angles P-C4'-P energy: -59.339 tors. eta vs tors. theta energy: -126.708 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1297.908011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.908011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.007231 (E_RNA) where: Base-Base interactions energy: -893.613 where: short stacking energy: -395.899 Base-Backbone interact. energy: 0.927 local terms energy: -413.321889 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -79.938 flat angles C4'-P-C4' energy: -85.803 flat angles P-C4'-P energy: -63.179 tors. eta vs tors. theta energy: -116.393 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1249.684603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.684603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.384122 (E_RNA) where: Base-Base interactions energy: -860.366 where: short stacking energy: -361.794 Base-Backbone interact. energy: -0.511 local terms energy: -396.507009 where: bonds (distance) C4'-P energy: -77.286 bonds (distance) P-C4' energy: -66.984 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -63.813 tors. eta vs tors. theta energy: -106.382 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1220.901223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.901223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.746406 (E_RNA) where: Base-Base interactions energy: -821.863 where: short stacking energy: -370.460 Base-Backbone interact. energy: 1.070 local terms energy: -403.952828 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -91.067 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -124.736 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1159.500496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.500496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.479972 (E_RNA) where: Base-Base interactions energy: -798.206 where: short stacking energy: -340.768 Base-Backbone interact. energy: -1.539 local terms energy: -366.735224 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -83.211 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -106.971 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1068.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.044326 (E_RNA) where: Base-Base interactions energy: -759.115 where: short stacking energy: -306.557 Base-Backbone interact. energy: -1.136 local terms energy: -317.793332 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -82.040 Dist. restrs. and SS energy: 9.443 (S_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: 403 Temperature: 1.200000 Total energy: -1025.270501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.270501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.056655 (E_RNA) where: Base-Base interactions energy: -678.024 where: short stacking energy: -300.720 Base-Backbone interact. energy: -0.365 local terms energy: -348.667262 where: bonds (distance) C4'-P energy: -64.751 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -68.960 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -96.667 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1011.824795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.824795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.690698 (E_RNA) where: Base-Base interactions energy: -675.504 where: short stacking energy: -290.875 Base-Backbone interact. energy: -2.276 local terms energy: -335.910389 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -92.201 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -944.090026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.090026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.208182 (E_RNA) where: Base-Base interactions energy: -637.546 where: short stacking energy: -273.502 Base-Backbone interact. energy: 2.686 local terms energy: -312.347766 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -77.189 Dist. restrs. and SS energy: 3.118 (S_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: 403 Temperature: 1.350000 Total energy: -888.915598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.915598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.079794 (E_RNA) where: Base-Base interactions energy: -610.042 where: short stacking energy: -257.108 Base-Backbone interact. energy: -0.889 local terms energy: -281.149613 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1345.485504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.485504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.162071 (E_RNA) where: Base-Base interactions energy: -928.639 where: short stacking energy: -398.420 Base-Backbone interact. energy: -0.023 local terms energy: -424.500054 where: bonds (distance) C4'-P energy: -76.416 bonds (distance) P-C4' energy: -75.109 flat angles C4'-P-C4' energy: -88.576 flat angles P-C4'-P energy: -58.332 tors. eta vs tors. theta energy: -126.066 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1287.788341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.788341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.906807 (E_RNA) where: Base-Base interactions energy: -885.234 where: short stacking energy: -386.635 Base-Backbone interact. energy: -0.544 local terms energy: -411.129299 where: bonds (distance) C4'-P energy: -78.120 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -91.718 flat angles P-C4'-P energy: -62.558 tors. eta vs tors. theta energy: -117.627 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1232.491003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.491003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.707095 (E_RNA) where: Base-Base interactions energy: -838.775 where: short stacking energy: -379.517 Base-Backbone interact. energy: 1.086 local terms energy: -400.018384 where: bonds (distance) C4'-P energy: -72.541 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -56.307 tors. eta vs tors. theta energy: -119.078 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1218.465637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.465637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.663797 (E_RNA) where: Base-Base interactions energy: -850.630 where: short stacking energy: -365.961 Base-Backbone interact. energy: 1.375 local terms energy: -377.408843 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -67.473 flat angles C4'-P-C4' energy: -84.324 flat angles P-C4'-P energy: -57.269 tors. eta vs tors. theta energy: -117.702 Dist. restrs. and SS energy: 8.198 (S_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: 404 Temperature: 1.100000 Total energy: -1185.484406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.484406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.727996 (E_RNA) where: Base-Base interactions energy: -813.542 where: short stacking energy: -335.344 Base-Backbone interact. energy: -1.870 local terms energy: -378.315907 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -67.395 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -107.709 Dist. restrs. and SS energy: 8.244 (S_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: 404 Temperature: 1.150000 Total energy: -1062.494874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.494874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.617866 (E_RNA) where: Base-Base interactions energy: -727.568 where: short stacking energy: -308.573 Base-Backbone interact. energy: -0.691 local terms energy: -343.358459 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -65.899 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -88.428 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1034.769153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.769153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.380970 (E_RNA) where: Base-Base interactions energy: -693.476 where: short stacking energy: -298.374 Base-Backbone interact. energy: 1.216 local terms energy: -348.120766 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -68.681 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -56.401 tors. eta vs tors. theta energy: -89.725 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -973.693313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.693313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.387609 (E_RNA) where: Base-Base interactions energy: -660.399 where: short stacking energy: -293.059 Base-Backbone interact. energy: 0.135 local terms energy: -317.123716 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -87.137 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -924.201574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.201574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.912706 (E_RNA) where: Base-Base interactions energy: -619.531 where: short stacking energy: -262.144 Base-Backbone interact. energy: -0.637 local terms energy: -306.745410 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -63.616 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -916.324257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.324257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.128365 (E_RNA) where: Base-Base interactions energy: -620.722 where: short stacking energy: -250.977 Base-Backbone interact. energy: 0.366 local terms energy: -302.773246 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1307.055801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.055801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.820554 (E_RNA) where: Base-Base interactions energy: -913.569 where: short stacking energy: -396.329 Base-Backbone interact. energy: -0.140 local terms energy: -402.111394 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -75.600 flat angles C4'-P-C4' energy: -84.640 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -115.027 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1282.765288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.765288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.337059 (E_RNA) where: Base-Base interactions energy: -886.106 where: short stacking energy: -401.354 Base-Backbone interact. energy: -0.175 local terms energy: -408.056550 where: bonds (distance) C4'-P energy: -73.037 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -58.787 tors. eta vs tors. theta energy: -125.264 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1214.258898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.258898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.599323 (E_RNA) where: Base-Base interactions energy: -833.548 where: short stacking energy: -381.897 Base-Backbone interact. energy: -0.465 local terms energy: -383.586118 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -80.001 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -116.423 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1195.335914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.335914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.151074 (E_RNA) where: Base-Base interactions energy: -820.122 where: short stacking energy: -327.196 Base-Backbone interact. energy: 0.944 local terms energy: -386.973198 where: bonds (distance) C4'-P energy: -68.426 bonds (distance) P-C4' energy: -70.504 flat angles C4'-P-C4' energy: -85.654 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -105.783 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1135.489648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.489648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.576450 (E_RNA) where: Base-Base interactions energy: -764.057 where: short stacking energy: -326.240 Base-Backbone interact. energy: -0.594 local terms energy: -379.925040 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -79.282 flat angles C4'-P-C4' energy: -84.667 flat angles P-C4'-P energy: -61.189 tors. eta vs tors. theta energy: -94.963 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1082.387477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.387477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.646117 (E_RNA) where: Base-Base interactions energy: -755.680 where: short stacking energy: -321.056 Base-Backbone interact. energy: -0.545 local terms energy: -335.421063 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -79.590 flat angles P-C4'-P energy: -53.815 tors. eta vs tors. theta energy: -90.817 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1081.781282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.781282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.203818 (E_RNA) where: Base-Base interactions energy: -724.346 where: short stacking energy: -325.647 Base-Backbone interact. energy: -1.091 local terms energy: -364.767412 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -68.993 flat angles C4'-P-C4' energy: -76.576 flat angles P-C4'-P energy: -52.699 tors. eta vs tors. theta energy: -103.019 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -956.173908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.173908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.482855 (E_RNA) where: Base-Base interactions energy: -652.415 where: short stacking energy: -281.248 Base-Backbone interact. energy: -0.625 local terms energy: -306.443030 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -82.295 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -902.653512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.653512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.319548 (E_RNA) where: Base-Base interactions energy: -631.359 where: short stacking energy: -252.479 Base-Backbone interact. energy: 0.642 local terms energy: -274.602341 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -917.087974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.087974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.842944 (E_RNA) where: Base-Base interactions energy: -622.362 where: short stacking energy: -261.230 Base-Backbone interact. energy: -2.980 local terms energy: -295.500333 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1316.260457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.260457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.260405 (E_RNA) where: Base-Base interactions energy: -919.062 where: short stacking energy: -386.211 Base-Backbone interact. energy: -1.460 local terms energy: -404.738580 where: bonds (distance) C4'-P energy: -82.036 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -83.382 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -115.952 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: 406 Temperature: 0.950000 Total energy: -1291.579563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.579563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.222112 (E_RNA) where: Base-Base interactions energy: -877.476 where: short stacking energy: -383.250 Base-Backbone interact. energy: -0.654 local terms energy: -423.091714 where: bonds (distance) C4'-P energy: -83.559 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -60.171 tors. eta vs tors. theta energy: -117.978 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1239.474999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.474999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.345853 (E_RNA) where: Base-Base interactions energy: -873.545 where: short stacking energy: -381.189 Base-Backbone interact. energy: 0.107 local terms energy: -374.908669 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -64.095 flat angles C4'-P-C4' energy: -88.146 flat angles P-C4'-P energy: -59.313 tors. eta vs tors. theta energy: -107.992 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1236.042667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.042667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.875268 (E_RNA) where: Base-Base interactions energy: -849.330 where: short stacking energy: -376.364 Base-Backbone interact. energy: -0.366 local terms energy: -390.178648 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -57.901 tors. eta vs tors. theta energy: -124.178 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1155.732821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.282056 (E_RNA) where: Base-Base interactions energy: -788.762 where: short stacking energy: -355.963 Base-Backbone interact. energy: 0.524 local terms energy: -375.044209 where: bonds (distance) C4'-P energy: -70.403 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -77.821 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -100.310 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1117.650048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.650048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.312493 (E_RNA) where: Base-Base interactions energy: -763.540 where: short stacking energy: -322.320 Base-Backbone interact. energy: -1.812 local terms energy: -359.960195 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -85.305 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -93.683 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1040.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.801325 (E_RNA) where: Base-Base interactions energy: -710.121 where: short stacking energy: -307.268 Base-Backbone interact. energy: 0.543 local terms energy: -343.223709 where: bonds (distance) C4'-P energy: -61.958 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -69.423 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -97.004 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -977.961106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.961106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.807757 (E_RNA) where: Base-Base interactions energy: -668.656 where: short stacking energy: -272.561 Base-Backbone interact. energy: -0.860 local terms energy: -310.291544 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -50.091 tors. eta vs tors. theta energy: -88.564 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -925.082982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.082982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.526425 (E_RNA) where: Base-Base interactions energy: -644.398 where: short stacking energy: -259.486 Base-Backbone interact. energy: 0.001 local terms energy: -282.129130 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -871.335949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.335949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.495021 (E_RNA) where: Base-Base interactions energy: -595.682 where: short stacking energy: -243.499 Base-Backbone interact. energy: -2.542 local terms energy: -276.271312 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1314.038454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.038454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.399704 (E_RNA) where: Base-Base interactions energy: -909.145 where: short stacking energy: -388.653 Base-Backbone interact. energy: 1.546 local terms energy: -413.800833 where: bonds (distance) C4'-P energy: -73.387 bonds (distance) P-C4' energy: -80.011 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -125.963 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1299.096861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.096861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.791703 (E_RNA) where: Base-Base interactions energy: -902.031 where: short stacking energy: -395.916 Base-Backbone interact. energy: -1.091 local terms energy: -403.669495 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -83.949 flat angles C4'-P-C4' energy: -79.549 flat angles P-C4'-P energy: -56.675 tors. eta vs tors. theta energy: -114.788 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1210.478300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.478300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.483300 (E_RNA) where: Base-Base interactions energy: -824.794 where: short stacking energy: -347.086 Base-Backbone interact. energy: -0.871 local terms energy: -394.817714 where: bonds (distance) C4'-P energy: -77.157 bonds (distance) P-C4' energy: -74.325 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -59.713 tors. eta vs tors. theta energy: -108.502 Dist. restrs. and SS energy: 10.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1219.873901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.873901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.631802 (E_RNA) where: Base-Base interactions energy: -833.183 where: short stacking energy: -368.761 Base-Backbone interact. energy: -0.619 local terms energy: -390.829546 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -70.948 flat angles C4'-P-C4' energy: -84.996 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -117.626 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1135.489821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.489821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.205561 (E_RNA) where: Base-Base interactions energy: -777.140 where: short stacking energy: -353.246 Base-Backbone interact. energy: 4.310 local terms energy: -369.375444 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -74.348 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -110.385 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1109.626869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.626869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.011992 (E_RNA) where: Base-Base interactions energy: -768.622 where: short stacking energy: -329.421 Base-Backbone interact. energy: -2.920 local terms energy: -345.470542 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -64.451 flat angles C4'-P-C4' energy: -74.649 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -95.503 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1060.764354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.764354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.449387 (E_RNA) where: Base-Base interactions energy: -714.816 where: short stacking energy: -326.337 Base-Backbone interact. energy: -0.506 local terms energy: -353.127188 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -77.363 flat angles P-C4'-P energy: -59.607 tors. eta vs tors. theta energy: -96.089 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -966.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.825925 (E_RNA) where: Base-Base interactions energy: -654.778 where: short stacking energy: -258.002 Base-Backbone interact. energy: -3.080 local terms energy: -310.968071 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -68.422 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -74.611 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -951.783936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.783936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.821516 (E_RNA) where: Base-Base interactions energy: -636.648 where: short stacking energy: -275.644 Base-Backbone interact. energy: -0.963 local terms energy: -320.210667 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -84.140 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -875.932903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.932903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.965326 (E_RNA) where: Base-Base interactions energy: -600.705 where: short stacking energy: -259.303 Base-Backbone interact. energy: -2.409 local terms energy: -274.851537 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1308.340708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.340708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.767546 (E_RNA) where: Base-Base interactions energy: -916.000 where: short stacking energy: -403.170 Base-Backbone interact. energy: -1.135 local terms energy: -398.632589 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -80.894 flat angles P-C4'-P energy: -59.711 tors. eta vs tors. theta energy: -118.282 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1280.602987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.602987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.554150 (E_RNA) where: Base-Base interactions energy: -883.983 where: short stacking energy: -370.502 Base-Backbone interact. energy: -1.293 local terms energy: -402.278315 where: bonds (distance) C4'-P energy: -71.231 bonds (distance) P-C4' energy: -86.420 flat angles C4'-P-C4' energy: -84.538 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -107.772 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1267.688763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.688763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.526281 (E_RNA) where: Base-Base interactions energy: -874.936 where: short stacking energy: -359.859 Base-Backbone interact. energy: -1.035 local terms energy: -398.555779 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -70.030 flat angles C4'-P-C4' energy: -87.509 flat angles P-C4'-P energy: -60.985 tors. eta vs tors. theta energy: -112.893 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1197.717900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.717900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.553793 (E_RNA) where: Base-Base interactions energy: -816.531 where: short stacking energy: -369.923 Base-Backbone interact. energy: 0.084 local terms energy: -385.105810 where: bonds (distance) C4'-P energy: -70.148 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -83.802 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -115.467 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1086.109282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.109282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.640013 (E_RNA) where: Base-Base interactions energy: -740.337 where: short stacking energy: -322.287 Base-Backbone interact. energy: -1.432 local terms energy: -349.871279 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -79.964 flat angles P-C4'-P energy: -62.008 tors. eta vs tors. theta energy: -91.507 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1116.683671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.683671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.923370 (E_RNA) where: Base-Base interactions energy: -774.084 where: short stacking energy: -314.324 Base-Backbone interact. energy: -1.554 local terms energy: -350.285439 where: bonds (distance) C4'-P energy: -62.925 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -84.102 flat angles P-C4'-P energy: -52.308 tors. eta vs tors. theta energy: -86.615 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1050.828194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.828194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.505625 (E_RNA) where: Base-Base interactions energy: -736.301 where: short stacking energy: -307.875 Base-Backbone interact. energy: 0.785 local terms energy: -324.989083 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -71.767 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -91.171 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1020.736769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.736769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.646163 (E_RNA) where: Base-Base interactions energy: -688.971 where: short stacking energy: -310.856 Base-Backbone interact. energy: -0.773 local terms energy: -332.902101 where: bonds (distance) C4'-P energy: -63.682 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -896.278028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.278028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.305712 (E_RNA) where: Base-Base interactions energy: -628.373 where: short stacking energy: -261.188 Base-Backbone interact. energy: 2.060 local terms energy: -270.992937 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -906.289250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.289250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.622701 (E_RNA) where: Base-Base interactions energy: -616.707 where: short stacking energy: -271.466 Base-Backbone interact. energy: -1.043 local terms energy: -290.872443 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1314.878583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.878583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.474351 (E_RNA) where: Base-Base interactions energy: -903.672 where: short stacking energy: -390.651 Base-Backbone interact. energy: -0.350 local terms energy: -419.452010 where: bonds (distance) C4'-P energy: -76.330 bonds (distance) P-C4' energy: -77.746 flat angles C4'-P-C4' energy: -84.884 flat angles P-C4'-P energy: -68.649 tors. eta vs tors. theta energy: -111.843 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1302.645434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.645434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.296257 (E_RNA) where: Base-Base interactions energy: -910.952 where: short stacking energy: -391.742 Base-Backbone interact. energy: 1.530 local terms energy: -401.874767 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -75.171 flat angles C4'-P-C4' energy: -91.350 flat angles P-C4'-P energy: -56.239 tors. eta vs tors. theta energy: -111.825 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1287.442602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.442602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.039257 (E_RNA) where: Base-Base interactions energy: -898.023 where: short stacking energy: -367.638 Base-Backbone interact. energy: 0.661 local terms energy: -399.677150 where: bonds (distance) C4'-P energy: -72.475 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -89.148 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -110.555 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1125.099402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.099402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.088872 (E_RNA) where: Base-Base interactions energy: -777.871 where: short stacking energy: -341.391 Base-Backbone interact. energy: -2.051 local terms energy: -353.167073 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -56.646 tors. eta vs tors. theta energy: -92.836 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1155.730604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.730604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.250366 (E_RNA) where: Base-Base interactions energy: -798.316 where: short stacking energy: -324.573 Base-Backbone interact. energy: 0.713 local terms energy: -362.647970 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -64.031 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1100.261249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.261249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.348978 (E_RNA) where: Base-Base interactions energy: -773.580 where: short stacking energy: -328.194 Base-Backbone interact. energy: -2.030 local terms energy: -335.739339 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -74.243 flat angles P-C4'-P energy: -47.247 tors. eta vs tors. theta energy: -101.388 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1081.485270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.485270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.613486 (E_RNA) where: Base-Base interactions energy: -747.042 where: short stacking energy: -306.655 Base-Backbone interact. energy: -2.135 local terms energy: -337.436908 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -102.674 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -985.886973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.886973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.003836 (E_RNA) where: Base-Base interactions energy: -665.167 where: short stacking energy: -271.988 Base-Backbone interact. energy: 0.590 local terms energy: -325.426574 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -80.987 Dist. restrs. and SS energy: 4.117 (S_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: 409 Temperature: 1.300000 Total energy: -888.435360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.435360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.650175 (E_RNA) where: Base-Base interactions energy: -607.700 where: short stacking energy: -249.327 Base-Backbone interact. energy: 7.026 local terms energy: -293.977114 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -78.514 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -890.382614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.382614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.487247 (E_RNA) where: Base-Base interactions energy: -611.830 where: short stacking energy: -250.531 Base-Backbone interact. energy: 3.659 local terms energy: -284.316423 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -70.192 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1292.960796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.960796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.977656 (E_RNA) where: Base-Base interactions energy: -881.631 where: short stacking energy: -383.241 Base-Backbone interact. energy: 0.152 local terms energy: -421.498806 where: bonds (distance) C4'-P energy: -79.752 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -84.029 flat angles P-C4'-P energy: -59.276 tors. eta vs tors. theta energy: -119.402 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1290.639133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.639133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.949859 (E_RNA) where: Base-Base interactions energy: -901.614 where: short stacking energy: -373.746 Base-Backbone interact. energy: -0.340 local terms energy: -396.996257 where: bonds (distance) C4'-P energy: -70.532 bonds (distance) P-C4' energy: -73.235 flat angles C4'-P-C4' energy: -78.048 flat angles P-C4'-P energy: -63.122 tors. eta vs tors. theta energy: -112.059 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1263.293377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.293377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.495980 (E_RNA) where: Base-Base interactions energy: -868.092 where: short stacking energy: -382.120 Base-Backbone interact. energy: -0.696 local terms energy: -401.708297 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -80.457 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -121.247 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1155.046105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.046105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.898172 (E_RNA) where: Base-Base interactions energy: -795.679 where: short stacking energy: -341.551 Base-Backbone interact. energy: -2.116 local terms energy: -363.103321 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -68.222 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -102.915 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1137.788013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.788013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.080397 (E_RNA) where: Base-Base interactions energy: -781.786 where: short stacking energy: -330.525 Base-Backbone interact. energy: -3.104 local terms energy: -358.189866 where: bonds (distance) C4'-P energy: -63.323 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -82.960 flat angles P-C4'-P energy: -55.680 tors. eta vs tors. theta energy: -102.599 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1099.135998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.135998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.624423 (E_RNA) where: Base-Base interactions energy: -762.289 where: short stacking energy: -325.977 Base-Backbone interact. energy: -0.608 local terms energy: -345.727140 where: bonds (distance) C4'-P energy: -62.340 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -100.877 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1111.471674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.471674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.662530 (E_RNA) where: Base-Base interactions energy: -767.231 where: short stacking energy: -338.939 Base-Backbone interact. energy: -1.100 local terms energy: -350.331465 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -73.944 flat angles C4'-P-C4' energy: -77.698 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -104.519 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -957.232815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.232815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.062505 (E_RNA) where: Base-Base interactions energy: -644.963 where: short stacking energy: -259.370 Base-Backbone interact. energy: -1.265 local terms energy: -314.834587 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -952.290171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.290171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.850389 (E_RNA) where: Base-Base interactions energy: -642.958 where: short stacking energy: -268.552 Base-Backbone interact. energy: -1.223 local terms energy: -310.669499 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -867.745165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.745165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.866165 (E_RNA) where: Base-Base interactions energy: -587.882 where: short stacking energy: -255.813 Base-Backbone interact. energy: -1.869 local terms energy: -284.115384 where: bonds (distance) C4'-P energy: -55.671 bonds (distance) P-C4' energy: -66.068 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -67.176 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1305.516930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.516930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.071267 (E_RNA) where: Base-Base interactions energy: -896.138 where: short stacking energy: -380.228 Base-Backbone interact. energy: -1.082 local terms energy: -416.851033 where: bonds (distance) C4'-P energy: -74.903 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -84.913 flat angles P-C4'-P energy: -71.397 tors. eta vs tors. theta energy: -115.586 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1300.929696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.929696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.811631 (E_RNA) where: Base-Base interactions energy: -900.401 where: short stacking energy: -371.964 Base-Backbone interact. energy: 0.047 local terms energy: -408.457239 where: bonds (distance) C4'-P energy: -70.683 bonds (distance) P-C4' energy: -75.048 flat angles C4'-P-C4' energy: -85.859 flat angles P-C4'-P energy: -56.549 tors. eta vs tors. theta energy: -120.319 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1249.689585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.689585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.645861 (E_RNA) where: Base-Base interactions energy: -859.385 where: short stacking energy: -363.362 Base-Backbone interact. energy: -1.364 local terms energy: -396.896875 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -77.943 flat angles C4'-P-C4' energy: -75.297 flat angles P-C4'-P energy: -58.552 tors. eta vs tors. theta energy: -122.532 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1151.095728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.095728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.106633 (E_RNA) where: Base-Base interactions energy: -777.573 where: short stacking energy: -347.043 Base-Backbone interact. energy: -0.566 local terms energy: -376.967388 where: bonds (distance) C4'-P energy: -65.105 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -105.564 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1114.857923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.857923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.046696 (E_RNA) where: Base-Base interactions energy: -769.344 where: short stacking energy: -335.181 Base-Backbone interact. energy: -0.971 local terms energy: -347.731681 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -79.181 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -102.587 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1103.607375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.607375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.887598 (E_RNA) where: Base-Base interactions energy: -785.378 where: short stacking energy: -336.982 Base-Backbone interact. energy: -2.190 local terms energy: -323.319162 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -97.947 Dist. restrs. and SS energy: 7.280 (S_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: 411 Temperature: 1.200000 Total energy: -1032.988605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.988605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.840425 (E_RNA) where: Base-Base interactions energy: -709.412 where: short stacking energy: -297.486 Base-Backbone interact. energy: 1.624 local terms energy: -332.053056 where: bonds (distance) C4'-P energy: -66.567 bonds (distance) P-C4' energy: -57.728 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -88.168 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -975.619623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.619623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.625650 (E_RNA) where: Base-Base interactions energy: -663.616 where: short stacking energy: -279.116 Base-Backbone interact. energy: -0.230 local terms energy: -313.778986 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -71.261 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -80.641 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -949.002289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.002289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.984703 (E_RNA) where: Base-Base interactions energy: -652.755 where: short stacking energy: -264.072 Base-Backbone interact. energy: -0.720 local terms energy: -299.509372 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -74.981 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -855.856654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.856654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.840081 (E_RNA) where: Base-Base interactions energy: -583.626 where: short stacking energy: -240.165 Base-Backbone interact. energy: -0.293 local terms energy: -274.920867 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1314.223499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.223499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.685681 (E_RNA) where: Base-Base interactions energy: -901.907 where: short stacking energy: -389.569 Base-Backbone interact. energy: -0.613 local terms energy: -418.165748 where: bonds (distance) C4'-P energy: -76.223 bonds (distance) P-C4' energy: -79.499 flat angles C4'-P-C4' energy: -79.407 flat angles P-C4'-P energy: -65.440 tors. eta vs tors. theta energy: -117.597 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1299.461966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.461966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.306265 (E_RNA) where: Base-Base interactions energy: -897.777 where: short stacking energy: -385.836 Base-Backbone interact. energy: -0.441 local terms energy: -410.087442 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -80.185 flat angles C4'-P-C4' energy: -85.737 flat angles P-C4'-P energy: -59.347 tors. eta vs tors. theta energy: -116.895 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1252.708775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.708775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.277048 (E_RNA) where: Base-Base interactions energy: -875.890 where: short stacking energy: -366.184 Base-Backbone interact. energy: -0.904 local terms energy: -385.483099 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -83.805 flat angles P-C4'-P energy: -62.480 tors. eta vs tors. theta energy: -111.334 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1169.905499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.905499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.520001 (E_RNA) where: Base-Base interactions energy: -806.282 where: short stacking energy: -354.992 Base-Backbone interact. energy: -1.391 local terms energy: -370.847597 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -82.515 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -99.277 Dist. restrs. and SS energy: 8.615 (S_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: 412 Temperature: 1.100000 Total energy: -1094.134627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.134627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.926097 (E_RNA) where: Base-Base interactions energy: -741.320 where: short stacking energy: -317.762 Base-Backbone interact. energy: -0.069 local terms energy: -355.536882 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -84.823 flat angles P-C4'-P energy: -61.970 tors. eta vs tors. theta energy: -97.279 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1097.685827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.270622 (E_RNA) where: Base-Base interactions energy: -764.118 where: short stacking energy: -322.598 Base-Backbone interact. energy: -0.559 local terms energy: -340.594293 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -82.050 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -97.070 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1048.248102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.248102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.317085 (E_RNA) where: Base-Base interactions energy: -716.830 where: short stacking energy: -317.105 Base-Backbone interact. energy: -1.042 local terms energy: -331.444855 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -74.390 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -94.653 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -999.560835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.560835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.223882 (E_RNA) where: Base-Base interactions energy: -692.504 where: short stacking energy: -308.491 Base-Backbone interact. energy: -0.405 local terms energy: -317.315032 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -98.415 Dist. restrs. and SS energy: 10.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -954.696760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.696760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.561737 (E_RNA) where: Base-Base interactions energy: -643.807 where: short stacking energy: -288.986 Base-Backbone interact. energy: 3.554 local terms energy: -316.309164 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -80.418 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -895.687785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.687785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.573389 (E_RNA) where: Base-Base interactions energy: -614.692 where: short stacking energy: -254.980 Base-Backbone interact. energy: 0.157 local terms energy: -284.038285 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -73.909 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1295.632476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.632476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.771692 (E_RNA) where: Base-Base interactions energy: -887.598 where: short stacking energy: -394.948 Base-Backbone interact. energy: 0.616 local terms energy: -412.789149 where: bonds (distance) C4'-P energy: -74.867 bonds (distance) P-C4' energy: -76.457 flat angles C4'-P-C4' energy: -74.282 flat angles P-C4'-P energy: -65.177 tors. eta vs tors. theta energy: -122.007 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1300.393591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.393591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.280529 (E_RNA) where: Base-Base interactions energy: -901.282 where: short stacking energy: -398.034 Base-Backbone interact. energy: -1.004 local terms energy: -407.994717 where: bonds (distance) C4'-P energy: -72.648 bonds (distance) P-C4' energy: -77.165 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -59.220 tors. eta vs tors. theta energy: -116.611 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1267.019715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.019715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.980295 (E_RNA) where: Base-Base interactions energy: -874.493 where: short stacking energy: -379.982 Base-Backbone interact. energy: -0.451 local terms energy: -400.036433 where: bonds (distance) C4'-P energy: -71.964 bonds (distance) P-C4' energy: -68.492 flat angles C4'-P-C4' energy: -89.516 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -120.908 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1169.297252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.297252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.621144 (E_RNA) where: Base-Base interactions energy: -804.135 where: short stacking energy: -338.886 Base-Backbone interact. energy: -1.774 local terms energy: -370.712784 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -76.291 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -94.593 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1127.179922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.179922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.701811 (E_RNA) where: Base-Base interactions energy: -777.377 where: short stacking energy: -322.463 Base-Backbone interact. energy: -1.988 local terms energy: -351.336956 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -81.890 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -99.168 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1108.942731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.942731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.570509 (E_RNA) where: Base-Base interactions energy: -776.505 where: short stacking energy: -326.406 Base-Backbone interact. energy: 1.464 local terms energy: -341.529436 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -73.898 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -94.028 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -997.605340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.605340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.182065 (E_RNA) where: Base-Base interactions energy: -689.478 where: short stacking energy: -319.433 Base-Backbone interact. energy: -0.231 local terms energy: -309.473643 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -96.220 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -956.785375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.785375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.772009 (E_RNA) where: Base-Base interactions energy: -642.525 where: short stacking energy: -263.067 Base-Backbone interact. energy: -1.966 local terms energy: -316.281822 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -984.308148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.308148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.153781 (E_RNA) where: Base-Base interactions energy: -655.499 where: short stacking energy: -275.313 Base-Backbone interact. energy: -0.923 local terms energy: -336.731165 where: bonds (distance) C4'-P energy: -66.234 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -894.232129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.232129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.203049 (E_RNA) where: Base-Base interactions energy: -632.858 where: short stacking energy: -282.964 Base-Backbone interact. energy: -1.363 local terms energy: -265.982700 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -67.023 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1306.089406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.089406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.955770 (E_RNA) where: Base-Base interactions energy: -893.900 where: short stacking energy: -388.112 Base-Backbone interact. energy: 1.431 local terms energy: -421.486652 where: bonds (distance) C4'-P energy: -71.270 bonds (distance) P-C4' energy: -76.984 flat angles C4'-P-C4' energy: -82.198 flat angles P-C4'-P energy: -64.090 tors. eta vs tors. theta energy: -126.944 Dist. restrs. and SS energy: 7.866 (S_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: 414 Temperature: 0.950000 Total energy: -1292.620959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.620959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.998000 (E_RNA) where: Base-Base interactions energy: -886.131 where: short stacking energy: -378.859 Base-Backbone interact. energy: -0.062 local terms energy: -410.804812 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -76.782 flat angles C4'-P-C4' energy: -87.958 flat angles P-C4'-P energy: -59.711 tors. eta vs tors. theta energy: -120.185 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1201.857288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.857288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.415376 (E_RNA) where: Base-Base interactions energy: -840.021 where: short stacking energy: -339.039 Base-Backbone interact. energy: -0.880 local terms energy: -372.514812 where: bonds (distance) C4'-P energy: -71.843 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -84.994 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -106.321 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1222.142371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.142371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.964285 (E_RNA) where: Base-Base interactions energy: -850.544 where: short stacking energy: -351.454 Base-Backbone interact. energy: -0.189 local terms energy: -378.231265 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -75.487 flat angles C4'-P-C4' energy: -78.819 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -114.164 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1116.917533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.917533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.150528 (E_RNA) where: Base-Base interactions energy: -765.344 where: short stacking energy: -318.011 Base-Backbone interact. energy: -1.094 local terms energy: -353.713036 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -101.763 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1098.756318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.756318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.789523 (E_RNA) where: Base-Base interactions energy: -749.286 where: short stacking energy: -333.974 Base-Backbone interact. energy: -2.851 local terms energy: -361.653101 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -66.150 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -100.979 Dist. restrs. and SS energy: 15.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -997.025079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.025079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.155899 (E_RNA) where: Base-Base interactions energy: -679.568 where: short stacking energy: -296.386 Base-Backbone interact. energy: -0.316 local terms energy: -322.272155 where: bonds (distance) C4'-P energy: -73.904 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -83.354 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -983.839303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.839303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.172197 (E_RNA) where: Base-Base interactions energy: -660.862 where: short stacking energy: -282.853 Base-Backbone interact. energy: 0.391 local terms energy: -325.700882 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -75.715 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -84.038 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -978.880210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.880210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.488287 (E_RNA) where: Base-Base interactions energy: -662.358 where: short stacking energy: -280.070 Base-Backbone interact. energy: 1.577 local terms energy: -326.706891 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -78.056 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -89.880 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -912.343190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.343190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.101276 (E_RNA) where: Base-Base interactions energy: -635.651 where: short stacking energy: -265.995 Base-Backbone interact. energy: 2.088 local terms energy: -281.538802 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -72.937 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1308.960745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.960745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.627426 (E_RNA) where: Base-Base interactions energy: -907.904 where: short stacking energy: -392.829 Base-Backbone interact. energy: -1.302 local terms energy: -409.421738 where: bonds (distance) C4'-P energy: -70.029 bonds (distance) P-C4' energy: -69.163 flat angles C4'-P-C4' energy: -88.631 flat angles P-C4'-P energy: -58.913 tors. eta vs tors. theta energy: -122.687 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1288.944787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.944787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.767067 (E_RNA) where: Base-Base interactions energy: -883.313 where: short stacking energy: -379.218 Base-Backbone interact. energy: -1.756 local terms energy: -408.698318 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -82.083 flat angles C4'-P-C4' energy: -92.802 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -108.518 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1203.551867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.551867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.667916 (E_RNA) where: Base-Base interactions energy: -823.245 where: short stacking energy: -356.294 Base-Backbone interact. energy: -1.542 local terms energy: -390.881063 where: bonds (distance) C4'-P energy: -80.017 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -104.167 Dist. restrs. and SS energy: 12.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1226.007248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.007248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.894075 (E_RNA) where: Base-Base interactions energy: -852.746 where: short stacking energy: -351.412 Base-Backbone interact. energy: -0.477 local terms energy: -377.671463 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -81.514 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -108.669 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1104.707370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.707370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.089561 (E_RNA) where: Base-Base interactions energy: -745.354 where: short stacking energy: -314.991 Base-Backbone interact. energy: -1.625 local terms energy: -362.109900 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1123.548990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.548990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.523561 (E_RNA) where: Base-Base interactions energy: -773.824 where: short stacking energy: -323.944 Base-Backbone interact. energy: -2.587 local terms energy: -354.112297 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -72.658 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -94.317 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -977.044885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.044885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.891277 (E_RNA) where: Base-Base interactions energy: -645.532 where: short stacking energy: -278.338 Base-Backbone interact. energy: -1.285 local terms energy: -334.074330 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -85.250 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1002.131075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.131075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.981181 (E_RNA) where: Base-Base interactions energy: -687.721 where: short stacking energy: -297.149 Base-Backbone interact. energy: -0.364 local terms energy: -320.896524 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -85.630 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -945.860470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.860470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.876177 (E_RNA) where: Base-Base interactions energy: -620.435 where: short stacking energy: -265.581 Base-Backbone interact. energy: -0.939 local terms energy: -327.501645 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -77.226 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -890.341993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.341993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.479654 (E_RNA) where: Base-Base interactions energy: -601.954 where: short stacking energy: -247.365 Base-Backbone interact. energy: 1.104 local terms energy: -293.629709 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -84.172 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1325.293066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.293066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.548906 (E_RNA) where: Base-Base interactions energy: -896.893 where: short stacking energy: -391.477 Base-Backbone interact. energy: -0.315 local terms energy: -431.341610 where: bonds (distance) C4'-P energy: -73.521 bonds (distance) P-C4' energy: -81.423 flat angles C4'-P-C4' energy: -95.243 flat angles P-C4'-P energy: -58.779 tors. eta vs tors. theta energy: -122.374 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1286.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.052182 (E_RNA) where: Base-Base interactions energy: -905.696 where: short stacking energy: -388.021 Base-Backbone interact. energy: -1.188 local terms energy: -388.168104 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -93.382 flat angles P-C4'-P energy: -52.088 tors. eta vs tors. theta energy: -116.574 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1237.536790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.536790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.397550 (E_RNA) where: Base-Base interactions energy: -871.472 where: short stacking energy: -381.333 Base-Backbone interact. energy: -1.379 local terms energy: -371.546233 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -110.333 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1162.144340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.144340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.064998 (E_RNA) where: Base-Base interactions energy: -816.668 where: short stacking energy: -346.836 Base-Backbone interact. energy: -0.356 local terms energy: -358.040313 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -103.882 Dist. restrs. and SS energy: 12.921 (S_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: 416 Temperature: 1.100000 Total energy: -1136.009692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.009692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.144713 (E_RNA) where: Base-Base interactions energy: -785.427 where: short stacking energy: -331.156 Base-Backbone interact. energy: -2.540 local terms energy: -356.177646 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -79.104 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -101.954 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1126.893719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.893719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.628416 (E_RNA) where: Base-Base interactions energy: -782.698 where: short stacking energy: -349.602 Base-Backbone interact. energy: 2.364 local terms energy: -350.294676 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -72.140 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -105.764 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -986.536540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.536540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.797279 (E_RNA) where: Base-Base interactions energy: -652.157 where: short stacking energy: -282.448 Base-Backbone interact. energy: -1.110 local terms energy: -334.529641 where: bonds (distance) C4'-P energy: -78.452 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1002.235595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.235595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.611411 (E_RNA) where: Base-Base interactions energy: -693.111 where: short stacking energy: -303.679 Base-Backbone interact. energy: -1.396 local terms energy: -314.104683 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -75.259 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -91.968 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -908.726291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.726291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.153426 (E_RNA) where: Base-Base interactions energy: -618.027 where: short stacking energy: -265.412 Base-Backbone interact. energy: -0.520 local terms energy: -293.606628 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -77.734 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -905.888584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.888584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.406694 (E_RNA) where: Base-Base interactions energy: -601.458 where: short stacking energy: -239.998 Base-Backbone interact. energy: -0.605 local terms energy: -309.343893 where: bonds (distance) C4'-P energy: -60.269 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1307.985284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.985284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.614805 (E_RNA) where: Base-Base interactions energy: -891.273 where: short stacking energy: -385.703 Base-Backbone interact. energy: 0.339 local terms energy: -420.681459 where: bonds (distance) C4'-P energy: -78.052 bonds (distance) P-C4' energy: -78.229 flat angles C4'-P-C4' energy: -90.997 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -109.942 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1293.712056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.712056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.373461 (E_RNA) where: Base-Base interactions energy: -911.191 where: short stacking energy: -377.206 Base-Backbone interact. energy: 0.385 local terms energy: -393.567200 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -87.922 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -114.581 Dist. restrs. and SS energy: 10.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1250.772536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.772536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.729701 (E_RNA) where: Base-Base interactions energy: -871.547 where: short stacking energy: -364.900 Base-Backbone interact. energy: -0.750 local terms energy: -386.432598 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -82.854 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -110.073 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1144.839360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.839360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.287698 (E_RNA) where: Base-Base interactions energy: -797.033 where: short stacking energy: -326.928 Base-Backbone interact. energy: 1.034 local terms energy: -356.288731 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -61.404 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -55.361 tors. eta vs tors. theta energy: -88.566 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1144.199836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.199836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.711988 (E_RNA) where: Base-Base interactions energy: -800.985 where: short stacking energy: -336.078 Base-Backbone interact. energy: 1.086 local terms energy: -356.812792 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -77.005 flat angles P-C4'-P energy: -55.620 tors. eta vs tors. theta energy: -97.291 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1033.104689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.104689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.351628 (E_RNA) where: Base-Base interactions energy: -682.996 where: short stacking energy: -313.840 Base-Backbone interact. energy: -1.590 local terms energy: -349.765151 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -88.188 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -83.714 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1034.895706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.895706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.352722 (E_RNA) where: Base-Base interactions energy: -711.744 where: short stacking energy: -309.378 Base-Backbone interact. energy: 0.237 local terms energy: -328.846051 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -94.360 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -998.878686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.878686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.781066 (E_RNA) where: Base-Base interactions energy: -682.440 where: short stacking energy: -287.638 Base-Backbone interact. energy: -0.868 local terms energy: -324.472770 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -70.556 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -96.271 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -940.517146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.517146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.992546 (E_RNA) where: Base-Base interactions energy: -641.598 where: short stacking energy: -273.851 Base-Backbone interact. energy: -2.273 local terms energy: -299.121778 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -48.951 tors. eta vs tors. theta energy: -78.472 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -894.688453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.688453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.035531 (E_RNA) where: Base-Base interactions energy: -597.081 where: short stacking energy: -246.430 Base-Backbone interact. energy: -0.212 local terms energy: -299.742621 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -70.766 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -71.528 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1307.140404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.140404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.087032 (E_RNA) where: Base-Base interactions energy: -921.603 where: short stacking energy: -382.681 Base-Backbone interact. energy: 0.157 local terms energy: -395.640657 where: bonds (distance) C4'-P energy: -75.715 bonds (distance) P-C4' energy: -72.769 flat angles C4'-P-C4' energy: -77.093 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -116.475 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1265.898354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.898354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.957372 (E_RNA) where: Base-Base interactions energy: -868.765 where: short stacking energy: -376.421 Base-Backbone interact. energy: -0.828 local terms energy: -399.363640 where: bonds (distance) C4'-P energy: -75.330 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -82.565 flat angles P-C4'-P energy: -57.112 tors. eta vs tors. theta energy: -113.003 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1257.349850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.349850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.124458 (E_RNA) where: Base-Base interactions energy: -875.408 where: short stacking energy: -340.122 Base-Backbone interact. energy: 0.160 local terms energy: -387.876679 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -73.264 flat angles C4'-P-C4' energy: -83.060 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -110.043 Dist. restrs. and SS energy: 5.775 (S_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: 418 Temperature: 1.050000 Total energy: -1119.428988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.428988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.247090 (E_RNA) where: Base-Base interactions energy: -774.655 where: short stacking energy: -319.025 Base-Backbone interact. energy: -2.599 local terms energy: -346.993248 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -84.020 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -88.526 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1136.580881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.580881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.150126 (E_RNA) where: Base-Base interactions energy: -796.419 where: short stacking energy: -337.812 Base-Backbone interact. energy: -0.379 local terms energy: -351.352056 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -75.075 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -99.524 Dist. restrs. and SS energy: 11.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1031.954419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.954419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.048143 (E_RNA) where: Base-Base interactions energy: -714.708 where: short stacking energy: -314.032 Base-Backbone interact. energy: 0.927 local terms energy: -321.267213 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -79.371 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -89.393 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1075.894200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.894200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.016708 (E_RNA) where: Base-Base interactions energy: -744.390 where: short stacking energy: -333.670 Base-Backbone interact. energy: 0.121 local terms energy: -340.748348 where: bonds (distance) C4'-P energy: -69.115 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -72.436 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -100.947 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -985.390981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.390981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.181449 (E_RNA) where: Base-Base interactions energy: -649.998 where: short stacking energy: -274.354 Base-Backbone interact. energy: -0.697 local terms energy: -339.486313 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -89.667 Dist. restrs. and SS energy: 4.790 (S_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: 418 Temperature: 1.300000 Total energy: -962.671939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.671939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.495605 (E_RNA) where: Base-Base interactions energy: -651.004 where: short stacking energy: -273.952 Base-Backbone interact. energy: -1.378 local terms energy: -311.113386 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -84.866 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -924.829938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.829938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.814559 (E_RNA) where: Base-Base interactions energy: -614.041 where: short stacking energy: -265.993 Base-Backbone interact. energy: 2.481 local terms energy: -317.254997 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -82.483 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1332.141940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.141940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.838354 (E_RNA) where: Base-Base interactions energy: -917.900 where: short stacking energy: -386.612 Base-Backbone interact. energy: -0.517 local terms energy: -422.420580 where: bonds (distance) C4'-P energy: -78.749 bonds (distance) P-C4' energy: -66.666 flat angles C4'-P-C4' energy: -87.700 flat angles P-C4'-P energy: -68.448 tors. eta vs tors. theta energy: -120.858 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1308.688360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.688360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.394902 (E_RNA) where: Base-Base interactions energy: -899.986 where: short stacking energy: -372.605 Base-Backbone interact. energy: -1.861 local terms energy: -411.547533 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -86.828 flat angles P-C4'-P energy: -61.254 tors. eta vs tors. theta energy: -120.870 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1265.682031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.682031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.768049 (E_RNA) where: Base-Base interactions energy: -848.034 where: short stacking energy: -369.304 Base-Backbone interact. energy: 0.538 local terms energy: -422.272359 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -76.681 flat angles C4'-P-C4' energy: -89.371 flat angles P-C4'-P energy: -69.949 tors. eta vs tors. theta energy: -118.490 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1141.196594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.196594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.300553 (E_RNA) where: Base-Base interactions energy: -774.618 where: short stacking energy: -331.405 Base-Backbone interact. energy: -1.668 local terms energy: -374.014688 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -80.707 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1088.297869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.297869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.662032 (E_RNA) where: Base-Base interactions energy: -751.147 where: short stacking energy: -299.457 Base-Backbone interact. energy: -1.421 local terms energy: -346.094030 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -65.611 flat angles C4'-P-C4' energy: -71.839 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -96.187 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1080.664403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.664403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.319396 (E_RNA) where: Base-Base interactions energy: -739.289 where: short stacking energy: -316.810 Base-Backbone interact. energy: -1.003 local terms energy: -349.028156 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -76.475 flat angles P-C4'-P energy: -61.287 tors. eta vs tors. theta energy: -89.784 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -992.492046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.492046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.494236 (E_RNA) where: Base-Base interactions energy: -665.452 where: short stacking energy: -280.033 Base-Backbone interact. energy: -0.456 local terms energy: -329.586152 where: bonds (distance) C4'-P energy: -65.329 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -75.344 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -86.477 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1004.055439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.055439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.326166 (E_RNA) where: Base-Base interactions energy: -693.427 where: short stacking energy: -287.544 Base-Backbone interact. energy: -0.785 local terms energy: -324.114622 where: bonds (distance) C4'-P energy: -66.585 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -84.699 Dist. restrs. and SS energy: 14.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -930.612579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.612579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.598607 (E_RNA) where: Base-Base interactions energy: -634.278 where: short stacking energy: -272.482 Base-Backbone interact. energy: -0.717 local terms energy: -296.603741 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -79.165 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -899.021075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.021075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.696365 (E_RNA) where: Base-Base interactions energy: -617.782 where: short stacking energy: -260.170 Base-Backbone interact. energy: -1.226 local terms energy: -285.688160 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1339.322684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.322684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.762821 (E_RNA) where: Base-Base interactions energy: -933.913 where: short stacking energy: -382.130 Base-Backbone interact. energy: -2.637 local terms energy: -407.213497 where: bonds (distance) C4'-P energy: -78.048 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -82.653 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -120.052 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1296.259340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.259340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.171098 (E_RNA) where: Base-Base interactions energy: -891.614 where: short stacking energy: -380.546 Base-Backbone interact. energy: 1.097 local terms energy: -416.654297 where: bonds (distance) C4'-P energy: -80.524 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -116.161 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1244.033497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.033497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.584952 (E_RNA) where: Base-Base interactions energy: -856.604 where: short stacking energy: -363.823 Base-Backbone interact. energy: -0.093 local terms energy: -391.887938 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -82.953 flat angles P-C4'-P energy: -59.112 tors. eta vs tors. theta energy: -111.616 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1163.986055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.986055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.395508 (E_RNA) where: Base-Base interactions energy: -801.381 where: short stacking energy: -350.468 Base-Backbone interact. energy: -3.943 local terms energy: -374.071208 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -77.645 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -104.813 Dist. restrs. and SS energy: 15.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1137.758947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.758947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.265189 (E_RNA) where: Base-Base interactions energy: -789.549 where: short stacking energy: -340.904 Base-Backbone interact. energy: -1.463 local terms energy: -354.253764 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -63.535 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -101.593 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1111.232857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.232857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.313148 (E_RNA) where: Base-Base interactions energy: -766.701 where: short stacking energy: -334.253 Base-Backbone interact. energy: -0.867 local terms energy: -348.745440 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -81.795 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -107.332 Dist. restrs. and SS energy: 5.080 (S_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: 420 Temperature: 1.200000 Total energy: -1008.191040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.191040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.001003 (E_RNA) where: Base-Base interactions energy: -680.154 where: short stacking energy: -305.942 Base-Backbone interact. energy: 1.513 local terms energy: -345.360565 where: bonds (distance) C4'-P energy: -71.734 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -72.890 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -96.686 Dist. restrs. and SS energy: 15.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -939.679221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.679221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.593992 (E_RNA) where: Base-Base interactions energy: -628.019 where: short stacking energy: -268.603 Base-Backbone interact. energy: -1.067 local terms energy: -312.508445 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -69.502 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -86.088 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -952.471299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.471299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.209332 (E_RNA) where: Base-Base interactions energy: -634.712 where: short stacking energy: -277.704 Base-Backbone interact. energy: 0.166 local terms energy: -319.662564 where: bonds (distance) C4'-P energy: -62.639 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -82.170 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -864.119491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.119491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.383062 (E_RNA) where: Base-Base interactions energy: -577.167 where: short stacking energy: -234.157 Base-Backbone interact. energy: -0.371 local terms energy: -291.844846 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -75.542 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1325.928740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.928740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.986561 (E_RNA) where: Base-Base interactions energy: -903.319 where: short stacking energy: -381.412 Base-Backbone interact. energy: -0.755 local terms energy: -426.912729 where: bonds (distance) C4'-P energy: -73.898 bonds (distance) P-C4' energy: -74.617 flat angles C4'-P-C4' energy: -92.210 flat angles P-C4'-P energy: -67.663 tors. eta vs tors. theta energy: -118.524 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1291.278249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.278249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.022321 (E_RNA) where: Base-Base interactions energy: -894.856 where: short stacking energy: -376.210 Base-Backbone interact. energy: -0.818 local terms energy: -405.348689 where: bonds (distance) C4'-P energy: -72.963 bonds (distance) P-C4' energy: -77.298 flat angles C4'-P-C4' energy: -84.815 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -114.240 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1253.475926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.475926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.818406 (E_RNA) where: Base-Base interactions energy: -865.988 where: short stacking energy: -378.194 Base-Backbone interact. energy: -1.138 local terms energy: -389.691715 where: bonds (distance) C4'-P energy: -77.022 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -116.241 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1167.944053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.944053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.836902 (E_RNA) where: Base-Base interactions energy: -812.412 where: short stacking energy: -351.648 Base-Backbone interact. energy: -1.293 local terms energy: -368.131738 where: bonds (distance) C4'-P energy: -72.112 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -113.412 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1151.494763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.494763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.131777 (E_RNA) where: Base-Base interactions energy: -803.855 where: short stacking energy: -331.802 Base-Backbone interact. energy: 0.355 local terms energy: -357.631985 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -66.441 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -103.763 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1122.414619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.414619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.446977 (E_RNA) where: Base-Base interactions energy: -753.497 where: short stacking energy: -319.268 Base-Backbone interact. energy: -1.782 local terms energy: -372.168356 where: bonds (distance) C4'-P energy: -67.176 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -81.720 flat angles P-C4'-P energy: -51.575 tors. eta vs tors. theta energy: -100.947 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1014.077760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.077760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.611068 (E_RNA) where: Base-Base interactions energy: -679.744 where: short stacking energy: -281.757 Base-Backbone interact. energy: -0.842 local terms energy: -347.025705 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -78.560 flat angles P-C4'-P energy: -54.230 tors. eta vs tors. theta energy: -92.176 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -977.806532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.806532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.818224 (E_RNA) where: Base-Base interactions energy: -637.798 where: short stacking energy: -251.012 Base-Backbone interact. energy: -1.830 local terms energy: -340.189828 where: bonds (distance) C4'-P energy: -76.588 bonds (distance) P-C4' energy: -72.116 flat angles C4'-P-C4' energy: -64.960 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -86.818 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -976.211291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.211291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.907465 (E_RNA) where: Base-Base interactions energy: -661.448 where: short stacking energy: -298.748 Base-Backbone interact. energy: 1.041 local terms energy: -318.500944 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -69.260 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -91.626 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -868.607504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.607504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.170301 (E_RNA) where: Base-Base interactions energy: -593.770 where: short stacking energy: -239.472 Base-Backbone interact. energy: -1.155 local terms energy: -280.244324 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -68.154 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1324.820214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.327494 (E_RNA) where: Base-Base interactions energy: -915.740 where: short stacking energy: -365.569 Base-Backbone interact. energy: 1.205 local terms energy: -414.792917 where: bonds (distance) C4'-P energy: -70.765 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -114.026 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1285.362067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.362067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.962024 (E_RNA) where: Base-Base interactions energy: -884.511 where: short stacking energy: -366.526 Base-Backbone interact. energy: -1.122 local terms energy: -409.329022 where: bonds (distance) C4'-P energy: -78.351 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -85.008 flat angles P-C4'-P energy: -54.995 tors. eta vs tors. theta energy: -117.353 Dist. restrs. and SS energy: 9.600 (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: 422 Temperature: 1.000000 Total energy: -1233.174820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.174820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.047648 (E_RNA) where: Base-Base interactions energy: -842.734 where: short stacking energy: -366.924 Base-Backbone interact. energy: -1.725 local terms energy: -393.589396 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -74.082 flat angles C4'-P-C4' energy: -90.750 flat angles P-C4'-P energy: -56.481 tors. eta vs tors. theta energy: -110.004 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1178.285398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.285398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.424322 (E_RNA) where: Base-Base interactions energy: -819.386 where: short stacking energy: -362.768 Base-Backbone interact. energy: 0.304 local terms energy: -367.343095 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -60.899 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1182.269988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.269988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.449492 (E_RNA) where: Base-Base interactions energy: -815.271 where: short stacking energy: -363.361 Base-Backbone interact. energy: -1.389 local terms energy: -378.789139 where: bonds (distance) C4'-P energy: -80.278 bonds (distance) P-C4' energy: -65.690 flat angles C4'-P-C4' energy: -76.017 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -111.401 Dist. restrs. and SS energy: 13.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1110.331979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.331979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.134721 (E_RNA) where: Base-Base interactions energy: -767.238 where: short stacking energy: -331.929 Base-Backbone interact. energy: -1.210 local terms energy: -347.687499 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -98.529 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -995.672913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.672913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.943753 (E_RNA) where: Base-Base interactions energy: -664.581 where: short stacking energy: -269.899 Base-Backbone interact. energy: -2.214 local terms energy: -331.148807 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1028.702038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.702038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.130008 (E_RNA) where: Base-Base interactions energy: -676.462 where: short stacking energy: -286.476 Base-Backbone interact. energy: -1.250 local terms energy: -358.418036 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -75.388 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -93.870 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -941.425730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.425730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.362307 (E_RNA) where: Base-Base interactions energy: -638.677 where: short stacking energy: -263.441 Base-Backbone interact. energy: -1.843 local terms energy: -306.842533 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -843.495810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.495810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.360397 (E_RNA) where: Base-Base interactions energy: -594.232 where: short stacking energy: -234.093 Base-Backbone interact. energy: -1.058 local terms energy: -258.069958 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1328.474522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.474522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.200664 (E_RNA) where: Base-Base interactions energy: -925.847 where: short stacking energy: -362.107 Base-Backbone interact. energy: 0.447 local terms energy: -406.800466 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -78.382 flat angles C4'-P-C4' energy: -79.934 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -118.860 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1314.521657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.521657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.248970 (E_RNA) where: Base-Base interactions energy: -912.372 where: short stacking energy: -383.301 Base-Backbone interact. energy: -2.298 local terms energy: -409.578326 where: bonds (distance) C4'-P energy: -81.468 bonds (distance) P-C4' energy: -73.036 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -115.852 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1274.361228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.361228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.046165 (E_RNA) where: Base-Base interactions energy: -869.901 where: short stacking energy: -380.525 Base-Backbone interact. energy: -0.070 local terms energy: -408.075071 where: bonds (distance) C4'-P energy: -74.192 bonds (distance) P-C4' energy: -76.088 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -60.818 tors. eta vs tors. theta energy: -120.553 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1187.978755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.978755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.145501 (E_RNA) where: Base-Base interactions energy: -829.917 where: short stacking energy: -341.091 Base-Backbone interact. energy: 0.446 local terms energy: -367.674788 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -78.718 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -57.156 tors. eta vs tors. theta energy: -98.399 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1134.213880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.213880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.024910 (E_RNA) where: Base-Base interactions energy: -807.377 where: short stacking energy: -336.631 Base-Backbone interact. energy: 0.942 local terms energy: -337.590211 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -62.847 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -95.663 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1107.854718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.854718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.570153 (E_RNA) where: Base-Base interactions energy: -750.261 where: short stacking energy: -312.216 Base-Backbone interact. energy: -1.045 local terms energy: -364.263879 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -70.022 flat angles C4'-P-C4' energy: -86.718 flat angles P-C4'-P energy: -57.080 tors. eta vs tors. theta energy: -99.031 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1028.399084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.399084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.093771 (E_RNA) where: Base-Base interactions energy: -676.577 where: short stacking energy: -310.176 Base-Backbone interact. energy: -0.540 local terms energy: -355.976751 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -66.823 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -55.258 tors. eta vs tors. theta energy: -98.755 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -997.995227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.995227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.764965 (E_RNA) where: Base-Base interactions energy: -680.134 where: short stacking energy: -284.855 Base-Backbone interact. energy: 0.103 local terms energy: -324.733744 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -88.153 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1017.508823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.508823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.237735 (E_RNA) where: Base-Base interactions energy: -708.432 where: short stacking energy: -290.591 Base-Backbone interact. energy: 0.258 local terms energy: -320.064131 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -85.274 Dist. restrs. and SS energy: 10.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -882.100199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.100199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.302376 (E_RNA) where: Base-Base interactions energy: -600.007 where: short stacking energy: -247.224 Base-Backbone interact. energy: 3.221 local terms energy: -289.515716 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -76.431 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1321.717701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.717701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.952106 (E_RNA) where: Base-Base interactions energy: -893.740 where: short stacking energy: -385.846 Base-Backbone interact. energy: -0.243 local terms energy: -431.969259 where: bonds (distance) C4'-P energy: -81.591 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -90.922 flat angles P-C4'-P energy: -61.716 tors. eta vs tors. theta energy: -122.852 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1289.396415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.396415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.597704 (E_RNA) where: Base-Base interactions energy: -873.153 where: short stacking energy: -384.570 Base-Backbone interact. energy: -2.773 local terms energy: -420.671272 where: bonds (distance) C4'-P energy: -80.161 bonds (distance) P-C4' energy: -78.647 flat angles C4'-P-C4' energy: -81.479 flat angles P-C4'-P energy: -62.044 tors. eta vs tors. theta energy: -118.340 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1262.382732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.382732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.533356 (E_RNA) where: Base-Base interactions energy: -877.936 where: short stacking energy: -381.193 Base-Backbone interact. energy: -0.469 local terms energy: -387.128527 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -64.137 flat angles C4'-P-C4' energy: -82.036 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -119.324 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1161.602102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.602102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.143947 (E_RNA) where: Base-Base interactions energy: -787.838 where: short stacking energy: -320.485 Base-Backbone interact. energy: -1.694 local terms energy: -382.612650 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -78.359 flat angles C4'-P-C4' energy: -87.905 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -99.657 Dist. restrs. and SS energy: 10.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1109.487487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.487487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.217405 (E_RNA) where: Base-Base interactions energy: -753.422 where: short stacking energy: -336.089 Base-Backbone interact. energy: -0.606 local terms energy: -362.189883 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -69.680 flat angles C4'-P-C4' energy: -84.880 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -97.478 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1151.214906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.214906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.384599 (E_RNA) where: Base-Base interactions energy: -772.646 where: short stacking energy: -336.661 Base-Backbone interact. energy: 0.293 local terms energy: -383.030861 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -86.777 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -108.508 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1006.223218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.223218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.156683 (E_RNA) where: Base-Base interactions energy: -674.158 where: short stacking energy: -294.934 Base-Backbone interact. energy: -1.604 local terms energy: -338.394984 where: bonds (distance) C4'-P energy: -68.658 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -76.492 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -88.933 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1019.151016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.151016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.976042 (E_RNA) where: Base-Base interactions energy: -695.495 where: short stacking energy: -298.000 Base-Backbone interact. energy: -0.000 local terms energy: -330.481257 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -92.038 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -948.156271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.156271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.248164 (E_RNA) where: Base-Base interactions energy: -669.388 where: short stacking energy: -285.354 Base-Backbone interact. energy: 0.923 local terms energy: -280.783171 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -83.933 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -858.828932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.828932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.744128 (E_RNA) where: Base-Base interactions energy: -595.066 where: short stacking energy: -248.274 Base-Backbone interact. energy: 0.262 local terms energy: -267.940469 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1339.515456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.515456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.403924 (E_RNA) where: Base-Base interactions energy: -920.760 where: short stacking energy: -396.442 Base-Backbone interact. energy: 2.096 local terms energy: -424.740325 where: bonds (distance) C4'-P energy: -72.680 bonds (distance) P-C4' energy: -81.557 flat angles C4'-P-C4' energy: -91.053 flat angles P-C4'-P energy: -55.686 tors. eta vs tors. theta energy: -123.765 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1302.683892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.683892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.179751 (E_RNA) where: Base-Base interactions energy: -882.516 where: short stacking energy: -371.833 Base-Backbone interact. energy: -1.024 local terms energy: -426.639985 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -81.352 flat angles C4'-P-C4' energy: -85.312 flat angles P-C4'-P energy: -68.209 tors. eta vs tors. theta energy: -120.313 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1260.463446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.463446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.585974 (E_RNA) where: Base-Base interactions energy: -858.353 where: short stacking energy: -376.117 Base-Backbone interact. energy: -1.919 local terms energy: -405.314432 where: bonds (distance) C4'-P energy: -82.755 bonds (distance) P-C4' energy: -73.587 flat angles C4'-P-C4' energy: -79.690 flat angles P-C4'-P energy: -57.876 tors. eta vs tors. theta energy: -111.407 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1191.972861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.972861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.465032 (E_RNA) where: Base-Base interactions energy: -815.796 where: short stacking energy: -344.868 Base-Backbone interact. energy: -2.634 local terms energy: -380.034946 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -106.985 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1137.061124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.061124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.252780 (E_RNA) where: Base-Base interactions energy: -773.756 where: short stacking energy: -330.053 Base-Backbone interact. energy: 0.040 local terms energy: -369.536263 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -105.664 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1120.208353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.208353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.539267 (E_RNA) where: Base-Base interactions energy: -751.725 where: short stacking energy: -310.868 Base-Backbone interact. energy: -1.747 local terms energy: -370.067573 where: bonds (distance) C4'-P energy: -66.984 bonds (distance) P-C4' energy: -67.136 flat angles C4'-P-C4' energy: -81.893 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -103.180 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -966.792350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.792350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.965549 (E_RNA) where: Base-Base interactions energy: -652.978 where: short stacking energy: -277.925 Base-Backbone interact. energy: -0.469 local terms energy: -322.519248 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -88.990 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1004.875072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.875072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.665517 (E_RNA) where: Base-Base interactions energy: -700.162 where: short stacking energy: -305.166 Base-Backbone interact. energy: -0.742 local terms energy: -310.761661 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -96.488 Dist. restrs. and SS energy: 6.790 (S_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: 425 Temperature: 1.300000 Total energy: -942.442890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.442890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.913767 (E_RNA) where: Base-Base interactions energy: -625.528 where: short stacking energy: -262.323 Base-Backbone interact. energy: -1.717 local terms energy: -317.668607 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -78.118 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -869.822540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.822540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.314127 (E_RNA) where: Base-Base interactions energy: -591.357 where: short stacking energy: -244.704 Base-Backbone interact. energy: -1.221 local terms energy: -280.735863 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -48.826 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1334.340659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.340659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.583108 (E_RNA) where: Base-Base interactions energy: -929.854 where: short stacking energy: -382.580 Base-Backbone interact. energy: 1.629 local terms energy: -413.358849 where: bonds (distance) C4'-P energy: -81.774 bonds (distance) P-C4' energy: -82.982 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -58.781 tors. eta vs tors. theta energy: -109.199 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1313.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.099799 (E_RNA) where: Base-Base interactions energy: -903.226 where: short stacking energy: -388.190 Base-Backbone interact. energy: -0.830 local terms energy: -414.043654 where: bonds (distance) C4'-P energy: -74.769 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -83.669 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -122.025 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1261.018543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.018543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.056872 (E_RNA) where: Base-Base interactions energy: -859.064 where: short stacking energy: -381.936 Base-Backbone interact. energy: -0.688 local terms energy: -407.304912 where: bonds (distance) C4'-P energy: -74.641 bonds (distance) P-C4' energy: -77.711 flat angles C4'-P-C4' energy: -84.777 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -121.342 Dist. restrs. and SS energy: 6.038 (S_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: 426 Temperature: 1.050000 Total energy: -1189.894266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.894266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.707375 (E_RNA) where: Base-Base interactions energy: -803.278 where: short stacking energy: -364.266 Base-Backbone interact. energy: -0.848 local terms energy: -393.581573 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -60.466 tors. eta vs tors. theta energy: -120.595 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1138.478537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.478537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.829561 (E_RNA) where: Base-Base interactions energy: -767.688 where: short stacking energy: -333.078 Base-Backbone interact. energy: -0.497 local terms energy: -376.645398 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -107.924 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1109.743338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.743338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.724968 (E_RNA) where: Base-Base interactions energy: -761.136 where: short stacking energy: -337.073 Base-Backbone interact. energy: 3.147 local terms energy: -358.736761 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -75.172 flat angles P-C4'-P energy: -53.699 tors. eta vs tors. theta energy: -103.510 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1030.885880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.288125 (E_RNA) where: Base-Base interactions energy: -709.008 where: short stacking energy: -298.090 Base-Backbone interact. energy: 0.170 local terms energy: -327.450634 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -59.873 tors. eta vs tors. theta energy: -87.258 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -995.296291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.296291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.659247 (E_RNA) where: Base-Base interactions energy: -677.834 where: short stacking energy: -292.841 Base-Backbone interact. energy: 0.427 local terms energy: -319.252412 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -931.044013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.044013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.289225 (E_RNA) where: Base-Base interactions energy: -626.694 where: short stacking energy: -247.667 Base-Backbone interact. energy: 0.909 local terms energy: -307.504469 where: bonds (distance) C4'-P energy: -65.529 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -51.238 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -832.762347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.762347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.936355 (E_RNA) where: Base-Base interactions energy: -563.766 where: short stacking energy: -224.438 Base-Backbone interact. energy: 3.335 local terms energy: -276.505432 where: bonds (distance) C4'-P energy: -64.892 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1301.168616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.168616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.406242 (E_RNA) where: Base-Base interactions energy: -905.876 where: short stacking energy: -380.643 Base-Backbone interact. energy: -1.322 local terms energy: -401.208519 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -85.874 flat angles P-C4'-P energy: -59.371 tors. eta vs tors. theta energy: -116.320 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1291.849225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.849225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.465030 (E_RNA) where: Base-Base interactions energy: -886.058 where: short stacking energy: -368.718 Base-Backbone interact. energy: -0.540 local terms energy: -408.866862 where: bonds (distance) C4'-P energy: -81.973 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -86.377 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -117.363 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1259.361121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.361121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.126711 (E_RNA) where: Base-Base interactions energy: -851.569 where: short stacking energy: -373.077 Base-Backbone interact. energy: -0.929 local terms energy: -409.628525 where: bonds (distance) C4'-P energy: -81.899 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -60.671 tors. eta vs tors. theta energy: -108.681 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1186.928207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.928207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.919019 (E_RNA) where: Base-Base interactions energy: -793.928 where: short stacking energy: -354.667 Base-Backbone interact. energy: 1.434 local terms energy: -403.424660 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -90.735 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -118.578 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1138.486484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.486484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.785939 (E_RNA) where: Base-Base interactions energy: -777.954 where: short stacking energy: -330.369 Base-Backbone interact. energy: -1.786 local terms energy: -367.046301 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -81.655 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -99.065 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1163.562659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.562659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.745113 (E_RNA) where: Base-Base interactions energy: -800.884 where: short stacking energy: -341.363 Base-Backbone interact. energy: -1.319 local terms energy: -370.541498 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -68.870 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -114.543 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1013.530219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.530219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.904749 (E_RNA) where: Base-Base interactions energy: -686.104 where: short stacking energy: -291.506 Base-Backbone interact. energy: 0.666 local terms energy: -338.466495 where: bonds (distance) C4'-P energy: -64.064 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -89.525 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -957.426715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.426715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.607141 (E_RNA) where: Base-Base interactions energy: -626.206 where: short stacking energy: -263.090 Base-Backbone interact. energy: -0.461 local terms energy: -331.940636 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -47.431 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -924.178411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.178411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.853816 (E_RNA) where: Base-Base interactions energy: -621.013 where: short stacking energy: -262.323 Base-Backbone interact. energy: -0.977 local terms energy: -304.863857 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -899.464347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.464347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.414375 (E_RNA) where: Base-Base interactions energy: -635.713 where: short stacking energy: -250.698 Base-Backbone interact. energy: 0.139 local terms energy: -267.839866 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1333.714837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.714837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.008828 (E_RNA) where: Base-Base interactions energy: -919.195 where: short stacking energy: -389.153 Base-Backbone interact. energy: 0.550 local terms energy: -423.362968 where: bonds (distance) C4'-P energy: -76.496 bonds (distance) P-C4' energy: -75.553 flat angles C4'-P-C4' energy: -93.875 flat angles P-C4'-P energy: -58.616 tors. eta vs tors. theta energy: -118.822 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1298.122570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.122570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.534349 (E_RNA) where: Base-Base interactions energy: -901.348 where: short stacking energy: -375.452 Base-Backbone interact. energy: -2.218 local terms energy: -398.968215 where: bonds (distance) C4'-P energy: -73.112 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -90.246 flat angles P-C4'-P energy: -59.283 tors. eta vs tors. theta energy: -119.115 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1234.439161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.439161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.499939 (E_RNA) where: Base-Base interactions energy: -834.830 where: short stacking energy: -358.053 Base-Backbone interact. energy: -0.781 local terms energy: -401.889021 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -83.570 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -116.869 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1163.904474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.904474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.280946 (E_RNA) where: Base-Base interactions energy: -816.589 where: short stacking energy: -354.190 Base-Backbone interact. energy: -1.724 local terms energy: -355.968145 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -78.853 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -107.814 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1137.905540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.905540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.547963 (E_RNA) where: Base-Base interactions energy: -795.589 where: short stacking energy: -333.149 Base-Backbone interact. energy: -0.311 local terms energy: -351.648157 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -72.362 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -99.229 Dist. restrs. and SS energy: 9.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1108.934748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.934748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.706795 (E_RNA) where: Base-Base interactions energy: -784.239 where: short stacking energy: -321.498 Base-Backbone interact. energy: 0.828 local terms energy: -334.295659 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -78.521 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1019.326514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.326514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.009560 (E_RNA) where: Base-Base interactions energy: -668.281 where: short stacking energy: -286.246 Base-Backbone interact. energy: 0.145 local terms energy: -356.874096 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -77.695 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -90.957 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -977.286966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.286966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.849604 (E_RNA) where: Base-Base interactions energy: -662.794 where: short stacking energy: -270.867 Base-Backbone interact. energy: -1.299 local terms energy: -316.756302 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -82.993 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -899.686014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.686014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.867275 (E_RNA) where: Base-Base interactions energy: -602.493 where: short stacking energy: -233.723 Base-Backbone interact. energy: -1.951 local terms energy: -296.423023 where: bonds (distance) C4'-P energy: -67.033 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -915.092764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.092764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.209599 (E_RNA) where: Base-Base interactions energy: -628.622 where: short stacking energy: -244.438 Base-Backbone interact. energy: 1.858 local terms energy: -290.446311 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -73.048 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1345.666561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.666561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.372854 (E_RNA) where: Base-Base interactions energy: -932.199 where: short stacking energy: -399.091 Base-Backbone interact. energy: -0.064 local terms energy: -422.109946 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -70.812 flat angles C4'-P-C4' energy: -91.762 flat angles P-C4'-P energy: -67.957 tors. eta vs tors. theta energy: -119.257 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1293.961088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.961088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.493010 (E_RNA) where: Base-Base interactions energy: -904.218 where: short stacking energy: -367.840 Base-Backbone interact. energy: -1.449 local terms energy: -392.825821 where: bonds (distance) C4'-P energy: -74.990 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -81.958 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -116.651 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1222.161135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.161135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.620481 (E_RNA) where: Base-Base interactions energy: -839.103 where: short stacking energy: -354.382 Base-Backbone interact. energy: -0.496 local terms energy: -386.021566 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -79.206 flat angles P-C4'-P energy: -54.259 tors. eta vs tors. theta energy: -113.792 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1143.423368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.423368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.357814 (E_RNA) where: Base-Base interactions energy: -767.790 where: short stacking energy: -315.683 Base-Backbone interact. energy: -1.395 local terms energy: -383.172782 where: bonds (distance) C4'-P energy: -75.697 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -53.412 tors. eta vs tors. theta energy: -99.449 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1141.872394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.872394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.882758 (E_RNA) where: Base-Base interactions energy: -789.859 where: short stacking energy: -335.288 Base-Backbone interact. energy: -1.071 local terms energy: -359.953089 where: bonds (distance) C4'-P energy: -58.274 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -102.853 Dist. restrs. and SS energy: 9.010 (S_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: 429 Temperature: 1.150000 Total energy: -1017.772719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.772719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.507147 (E_RNA) where: Base-Base interactions energy: -676.315 where: short stacking energy: -295.898 Base-Backbone interact. energy: -0.661 local terms energy: -347.530530 where: bonds (distance) C4'-P energy: -64.460 bonds (distance) P-C4' energy: -69.894 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -59.733 tors. eta vs tors. theta energy: -88.810 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1075.678453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.678453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.242516 (E_RNA) where: Base-Base interactions energy: -731.030 where: short stacking energy: -307.823 Base-Backbone interact. energy: -2.467 local terms energy: -352.746067 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -86.691 flat angles P-C4'-P energy: -56.036 tors. eta vs tors. theta energy: -86.275 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -929.021521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.021521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.341083 (E_RNA) where: Base-Base interactions energy: -617.217 where: short stacking energy: -258.846 Base-Backbone interact. energy: -0.839 local terms energy: -313.284848 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -74.779 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -74.996 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -942.976694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.976694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.245210 (E_RNA) where: Base-Base interactions energy: -648.267 where: short stacking energy: -275.389 Base-Backbone interact. energy: -0.613 local terms energy: -297.365268 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -886.411565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.411565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.829803 (E_RNA) where: Base-Base interactions energy: -599.348 where: short stacking energy: -238.964 Base-Backbone interact. energy: -1.348 local terms energy: -288.134297 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1305.526305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.526305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.521573 (E_RNA) where: Base-Base interactions energy: -912.768 where: short stacking energy: -374.029 Base-Backbone interact. energy: -1.159 local terms energy: -400.594262 where: bonds (distance) C4'-P energy: -81.580 bonds (distance) P-C4' energy: -72.048 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -56.229 tors. eta vs tors. theta energy: -107.850 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1278.239224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.239224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.897686 (E_RNA) where: Base-Base interactions energy: -898.705 where: short stacking energy: -387.546 Base-Backbone interact. energy: -0.427 local terms energy: -383.765896 where: bonds (distance) C4'-P energy: -63.421 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -89.204 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -122.397 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1230.682113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.682113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.034564 (E_RNA) where: Base-Base interactions energy: -834.787 where: short stacking energy: -362.868 Base-Backbone interact. energy: -0.459 local terms energy: -400.788356 where: bonds (distance) C4'-P energy: -74.773 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -111.541 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1223.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.451171 (E_RNA) where: Base-Base interactions energy: -848.785 where: short stacking energy: -376.398 Base-Backbone interact. energy: 3.382 local terms energy: -384.047383 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -70.924 flat angles C4'-P-C4' energy: -73.603 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -120.531 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1164.124447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.124447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.323780 (E_RNA) where: Base-Base interactions energy: -789.982 where: short stacking energy: -339.948 Base-Backbone interact. energy: -2.166 local terms energy: -379.176103 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -68.646 flat angles C4'-P-C4' energy: -88.440 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -103.063 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -995.208328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.208328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.615356 (E_RNA) where: Base-Base interactions energy: -670.199 where: short stacking energy: -303.768 Base-Backbone interact. energy: -1.209 local terms energy: -328.207392 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -92.312 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1045.734228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.734228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.015323 (E_RNA) where: Base-Base interactions energy: -718.103 where: short stacking energy: -299.564 Base-Backbone interact. energy: 2.078 local terms energy: -335.989666 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -68.079 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -88.924 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -941.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.102092 (E_RNA) where: Base-Base interactions energy: -645.542 where: short stacking energy: -269.120 Base-Backbone interact. energy: 0.028 local terms energy: -302.588045 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -71.871 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -889.222789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.222789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.712138 (E_RNA) where: Base-Base interactions energy: -618.222 where: short stacking energy: -258.174 Base-Backbone interact. energy: -1.092 local terms energy: -274.398272 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -847.245846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.245846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.058436 (E_RNA) where: Base-Base interactions energy: -603.772 where: short stacking energy: -257.637 Base-Backbone interact. energy: 3.625 local terms energy: -248.910998 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1319.370426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.370426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.215285 (E_RNA) where: Base-Base interactions energy: -911.173 where: short stacking energy: -392.350 Base-Backbone interact. energy: -0.552 local terms energy: -418.490532 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -82.515 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -63.009 tors. eta vs tors. theta energy: -116.449 Dist. restrs. and SS energy: 10.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1286.428370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.428370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.352962 (E_RNA) where: Base-Base interactions energy: -875.123 where: short stacking energy: -378.695 Base-Backbone interact. energy: -1.155 local terms energy: -414.074428 where: bonds (distance) C4'-P energy: -75.278 bonds (distance) P-C4' energy: -81.431 flat angles C4'-P-C4' energy: -84.404 flat angles P-C4'-P energy: -59.395 tors. eta vs tors. theta energy: -113.566 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1229.498591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.498591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.746610 (E_RNA) where: Base-Base interactions energy: -845.559 where: short stacking energy: -365.443 Base-Backbone interact. energy: -2.138 local terms energy: -386.049501 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -111.143 Dist. restrs. and SS energy: 4.248 (S_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: 431 Temperature: 1.050000 Total energy: -1169.856277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.856277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.902489 (E_RNA) where: Base-Base interactions energy: -806.983 where: short stacking energy: -357.863 Base-Backbone interact. energy: -1.427 local terms energy: -371.492140 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -77.813 flat angles P-C4'-P energy: -47.871 tors. eta vs tors. theta energy: -109.586 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1177.834571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.834571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.500553 (E_RNA) where: Base-Base interactions energy: -806.622 where: short stacking energy: -326.516 Base-Backbone interact. energy: -2.534 local terms energy: -374.344381 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -65.410 flat angles C4'-P-C4' energy: -85.630 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -103.596 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1106.522486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.522486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.918164 (E_RNA) where: Base-Base interactions energy: -773.595 where: short stacking energy: -311.060 Base-Backbone interact. energy: -0.031 local terms energy: -341.292727 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -71.378 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -95.800 Dist. restrs. and SS energy: 8.396 (S_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: 431 Temperature: 1.200000 Total energy: -953.018235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.018235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.543559 (E_RNA) where: Base-Base interactions energy: -643.367 where: short stacking energy: -273.203 Base-Backbone interact. energy: -0.655 local terms energy: -310.521919 where: bonds (distance) C4'-P energy: -69.707 bonds (distance) P-C4' energy: -64.577 flat angles C4'-P-C4' energy: -71.260 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -74.765 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -954.020435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.020435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.743513 (E_RNA) where: Base-Base interactions energy: -624.897 where: short stacking energy: -274.932 Base-Backbone interact. energy: -0.527 local terms energy: -332.319191 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -73.256 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -911.100629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.100629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.503959 (E_RNA) where: Base-Base interactions energy: -604.936 where: short stacking energy: -264.741 Base-Backbone interact. energy: -0.826 local terms energy: -315.741919 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -73.678 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -90.667 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -914.254920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.254920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.242572 (E_RNA) where: Base-Base interactions energy: -621.396 where: short stacking energy: -259.118 Base-Backbone interact. energy: 4.125 local terms energy: -301.972013 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -73.766 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1316.859566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.859566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.159169 (E_RNA) where: Base-Base interactions energy: -902.395 where: short stacking energy: -399.971 Base-Backbone interact. energy: 0.860 local terms energy: -428.624504 where: bonds (distance) C4'-P energy: -74.203 bonds (distance) P-C4' energy: -79.541 flat angles C4'-P-C4' energy: -90.866 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -120.481 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1268.901016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.901016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.827721 (E_RNA) where: Base-Base interactions energy: -861.124 where: short stacking energy: -361.168 Base-Backbone interact. energy: -0.600 local terms energy: -411.104355 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -84.532 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -60.708 tors. eta vs tors. theta energy: -112.067 Dist. restrs. and SS energy: 3.927 (S_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: 432 Temperature: 1.000000 Total energy: -1197.991681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.991681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.488731 (E_RNA) where: Base-Base interactions energy: -803.241 where: short stacking energy: -330.346 Base-Backbone interact. energy: -1.205 local terms energy: -397.042336 where: bonds (distance) C4'-P energy: -73.875 bonds (distance) P-C4' energy: -70.569 flat angles C4'-P-C4' energy: -84.856 flat angles P-C4'-P energy: -61.760 tors. eta vs tors. theta energy: -105.982 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1175.720186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.720186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.593678 (E_RNA) where: Base-Base interactions energy: -800.239 where: short stacking energy: -335.829 Base-Backbone interact. energy: -0.203 local terms energy: -386.151303 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -61.920 tors. eta vs tors. theta energy: -108.589 Dist. restrs. and SS energy: 10.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1192.110234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.110234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.926716 (E_RNA) where: Base-Base interactions energy: -817.800 where: short stacking energy: -351.891 Base-Backbone interact. energy: -1.651 local terms energy: -376.475441 where: bonds (distance) C4'-P energy: -63.310 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -120.499 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1147.595313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.595313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.325375 (E_RNA) where: Base-Base interactions energy: -788.321 where: short stacking energy: -347.108 Base-Backbone interact. energy: -1.031 local terms energy: -368.973291 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: 10.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -965.777796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.777796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.871390 (E_RNA) where: Base-Base interactions energy: -638.573 where: short stacking energy: -282.808 Base-Backbone interact. energy: 0.020 local terms energy: -329.318187 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -957.516363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.516363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.566004 (E_RNA) where: Base-Base interactions energy: -651.954 where: short stacking energy: -265.920 Base-Backbone interact. energy: -0.609 local terms energy: -307.003235 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -76.851 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -966.251432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.251432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.836149 (E_RNA) where: Base-Base interactions energy: -667.741 where: short stacking energy: -271.262 Base-Backbone interact. energy: -1.665 local terms energy: -299.430224 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -856.683444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.683444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.654304 (E_RNA) where: Base-Base interactions energy: -580.490 where: short stacking energy: -255.435 Base-Backbone interact. energy: -0.818 local terms energy: -291.346248 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 15.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1325.016909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.016909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.365664 (E_RNA) where: Base-Base interactions energy: -925.890 where: short stacking energy: -395.709 Base-Backbone interact. energy: -1.813 local terms energy: -406.662797 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -76.858 flat angles C4'-P-C4' energy: -89.421 flat angles P-C4'-P energy: -58.582 tors. eta vs tors. theta energy: -119.110 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1285.271988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.271988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.826822 (E_RNA) where: Base-Base interactions energy: -882.010 where: short stacking energy: -373.095 Base-Backbone interact. energy: 2.059 local terms energy: -408.875811 where: bonds (distance) C4'-P energy: -72.189 bonds (distance) P-C4' energy: -75.534 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -59.867 tors. eta vs tors. theta energy: -119.367 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1238.157141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.157141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.426333 (E_RNA) where: Base-Base interactions energy: -852.092 where: short stacking energy: -361.338 Base-Backbone interact. energy: -0.861 local terms energy: -388.472492 where: bonds (distance) C4'-P energy: -76.058 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -87.952 flat angles P-C4'-P energy: -57.564 tors. eta vs tors. theta energy: -104.820 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1203.596059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.596059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.110933 (E_RNA) where: Base-Base interactions energy: -833.876 where: short stacking energy: -357.167 Base-Backbone interact. energy: 0.184 local terms energy: -373.419085 where: bonds (distance) C4'-P energy: -65.892 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -113.355 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1160.826230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.826230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.808594 (E_RNA) where: Base-Base interactions energy: -791.162 where: short stacking energy: -345.169 Base-Backbone interact. energy: -1.776 local terms energy: -374.870474 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -65.653 flat angles C4'-P-C4' energy: -79.144 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -112.788 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1116.426439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.426439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.186546 (E_RNA) where: Base-Base interactions energy: -780.927 where: short stacking energy: -338.082 Base-Backbone interact. energy: -0.491 local terms energy: -344.769412 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -106.124 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -971.277364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.277364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.932906 (E_RNA) where: Base-Base interactions energy: -659.258 where: short stacking energy: -290.723 Base-Backbone interact. energy: 0.153 local terms energy: -316.828776 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -63.240 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -980.116257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.116257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.092309 (E_RNA) where: Base-Base interactions energy: -649.781 where: short stacking energy: -282.915 Base-Backbone interact. energy: -1.290 local terms energy: -331.021657 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -79.729 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -935.630378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.630378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.587824 (E_RNA) where: Base-Base interactions energy: -651.930 where: short stacking energy: -269.971 Base-Backbone interact. energy: -2.400 local terms energy: -283.257764 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -857.070620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.070620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.206391 (E_RNA) where: Base-Base interactions energy: -561.919 where: short stacking energy: -232.393 Base-Backbone interact. energy: -1.256 local terms energy: -304.031427 where: bonds (distance) C4'-P energy: -64.878 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -72.231 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1312.317030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.317030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.543482 (E_RNA) where: Base-Base interactions energy: -917.283 where: short stacking energy: -394.391 Base-Backbone interact. energy: -1.167 local terms energy: -401.093957 where: bonds (distance) C4'-P energy: -70.355 bonds (distance) P-C4' energy: -67.387 flat angles C4'-P-C4' energy: -84.381 flat angles P-C4'-P energy: -61.241 tors. eta vs tors. theta energy: -117.730 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1297.006971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.006971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.301441 (E_RNA) where: Base-Base interactions energy: -884.838 where: short stacking energy: -379.457 Base-Backbone interact. energy: -2.820 local terms energy: -413.643668 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -85.260 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -121.640 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1179.648715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.648715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.153702 (E_RNA) where: Base-Base interactions energy: -818.121 where: short stacking energy: -343.336 Base-Backbone interact. energy: -0.940 local terms energy: -364.092475 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -65.800 flat angles C4'-P-C4' energy: -84.320 flat angles P-C4'-P energy: -50.720 tors. eta vs tors. theta energy: -102.782 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1194.909867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.909867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.867128 (E_RNA) where: Base-Base interactions energy: -801.507 where: short stacking energy: -352.368 Base-Backbone interact. energy: 0.320 local terms energy: -397.680219 where: bonds (distance) C4'-P energy: -74.160 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -115.568 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1174.883347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.883347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.352051 (E_RNA) where: Base-Base interactions energy: -804.638 where: short stacking energy: -358.161 Base-Backbone interact. energy: 1.704 local terms energy: -379.418204 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -75.126 flat angles C4'-P-C4' energy: -76.412 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -104.261 Dist. restrs. and SS energy: 7.469 (S_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: 434 Temperature: 1.150000 Total energy: -1164.671841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.671841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.389105 (E_RNA) where: Base-Base interactions energy: -809.039 where: short stacking energy: -341.327 Base-Backbone interact. energy: -1.592 local terms energy: -363.758003 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -69.841 flat angles C4'-P-C4' energy: -73.400 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -111.309 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -985.451214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.451214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.464053 (E_RNA) where: Base-Base interactions energy: -654.667 where: short stacking energy: -278.536 Base-Backbone interact. energy: 0.175 local terms energy: -331.972127 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -72.457 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -74.353 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -948.660151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.660151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.383521 (E_RNA) where: Base-Base interactions energy: -643.726 where: short stacking energy: -285.984 Base-Backbone interact. energy: 0.975 local terms energy: -313.632474 where: bonds (distance) C4'-P energy: -71.682 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -81.827 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -941.885040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.885040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.994825 (E_RNA) where: Base-Base interactions energy: -637.635 where: short stacking energy: -281.046 Base-Backbone interact. energy: -1.778 local terms energy: -309.581176 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -923.089953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.089953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.939664 (E_RNA) where: Base-Base interactions energy: -639.378 where: short stacking energy: -277.291 Base-Backbone interact. energy: -1.186 local terms energy: -283.376516 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -72.034 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1311.969222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.969222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.151684 (E_RNA) where: Base-Base interactions energy: -894.879 where: short stacking energy: -395.131 Base-Backbone interact. energy: -1.222 local terms energy: -424.050901 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -78.282 flat angles C4'-P-C4' energy: -87.918 flat angles P-C4'-P energy: -62.948 tors. eta vs tors. theta energy: -126.658 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1293.923248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.923248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.550636 (E_RNA) where: Base-Base interactions energy: -902.827 where: short stacking energy: -384.551 Base-Backbone interact. energy: -0.401 local terms energy: -394.322199 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -78.682 flat angles C4'-P-C4' energy: -82.021 flat angles P-C4'-P energy: -51.997 tors. eta vs tors. theta energy: -109.721 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1196.898854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.898854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.149059 (E_RNA) where: Base-Base interactions energy: -828.480 where: short stacking energy: -349.246 Base-Backbone interact. energy: -0.884 local terms energy: -370.784990 where: bonds (distance) C4'-P energy: -78.871 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -106.654 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1220.831827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.831827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.910545 (E_RNA) where: Base-Base interactions energy: -834.062 where: short stacking energy: -358.051 Base-Backbone interact. energy: -0.855 local terms energy: -390.993904 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -85.625 flat angles P-C4'-P energy: -55.176 tors. eta vs tors. theta energy: -107.532 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1120.483176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.483176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.482751 (E_RNA) where: Base-Base interactions energy: -778.124 where: short stacking energy: -339.596 Base-Backbone interact. energy: -0.537 local terms energy: -348.821686 where: bonds (distance) C4'-P energy: -66.820 bonds (distance) P-C4' energy: -63.771 flat angles C4'-P-C4' energy: -70.055 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -97.704 Dist. restrs. and SS energy: 7.000 (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: 435 Temperature: 1.150000 Total energy: -1090.955983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.955983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.319810 (E_RNA) where: Base-Base interactions energy: -759.700 where: short stacking energy: -322.948 Base-Backbone interact. energy: -0.906 local terms energy: -339.713527 where: bonds (distance) C4'-P energy: -67.472 bonds (distance) P-C4' energy: -66.281 flat angles C4'-P-C4' energy: -77.442 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -103.364 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1009.033970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.469175 (E_RNA) where: Base-Base interactions energy: -692.566 where: short stacking energy: -293.301 Base-Backbone interact. energy: 0.600 local terms energy: -319.503194 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -67.954 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -90.039 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -996.882167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.882167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.402777 (E_RNA) where: Base-Base interactions energy: -690.424 where: short stacking energy: -297.759 Base-Backbone interact. energy: 0.848 local terms energy: -309.826074 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -69.080 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -82.558 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -916.363617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.363617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.612348 (E_RNA) where: Base-Base interactions energy: -627.155 where: short stacking energy: -246.578 Base-Backbone interact. energy: -0.775 local terms energy: -291.682349 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 3.249 (S_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: 435 Temperature: 1.350000 Total energy: -912.274890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.274890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.482220 (E_RNA) where: Base-Base interactions energy: -626.835 where: short stacking energy: -256.456 Base-Backbone interact. energy: 0.408 local terms energy: -291.055108 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1308.766414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.766414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.323763 (E_RNA) where: Base-Base interactions energy: -902.739 where: short stacking energy: -381.011 Base-Backbone interact. energy: -0.412 local terms energy: -414.172565 where: bonds (distance) C4'-P energy: -80.489 bonds (distance) P-C4' energy: -79.314 flat angles C4'-P-C4' energy: -83.799 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -119.282 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1287.418533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.418533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.556679 (E_RNA) where: Base-Base interactions energy: -881.323 where: short stacking energy: -371.799 Base-Backbone interact. energy: -1.414 local terms energy: -407.819824 where: bonds (distance) C4'-P energy: -75.226 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -87.003 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -122.808 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1256.751196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.751196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.400945 (E_RNA) where: Base-Base interactions energy: -875.568 where: short stacking energy: -361.266 Base-Backbone interact. energy: -2.068 local terms energy: -383.765378 where: bonds (distance) C4'-P energy: -76.890 bonds (distance) P-C4' energy: -79.739 flat angles C4'-P-C4' energy: -73.875 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -107.537 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1182.163498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.163498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.255899 (E_RNA) where: Base-Base interactions energy: -813.703 where: short stacking energy: -358.820 Base-Backbone interact. energy: -1.175 local terms energy: -372.377357 where: bonds (distance) C4'-P energy: -74.619 bonds (distance) P-C4' energy: -72.711 flat angles C4'-P-C4' energy: -78.402 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -100.581 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1155.421824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.325718 (E_RNA) where: Base-Base interactions energy: -808.703 where: short stacking energy: -350.148 Base-Backbone interact. energy: 2.119 local terms energy: -359.742576 where: bonds (distance) C4'-P energy: -70.257 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -84.050 flat angles P-C4'-P energy: -60.651 tors. eta vs tors. theta energy: -98.826 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1106.168207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.168207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.114226 (E_RNA) where: Base-Base interactions energy: -744.407 where: short stacking energy: -317.860 Base-Backbone interact. energy: -1.245 local terms energy: -367.461645 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -83.829 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -103.878 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1019.651149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.651149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.404324 (E_RNA) where: Base-Base interactions energy: -707.887 where: short stacking energy: -290.171 Base-Backbone interact. energy: -0.929 local terms energy: -311.587932 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -52.999 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1006.533536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.533536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.106067 (E_RNA) where: Base-Base interactions energy: -684.045 where: short stacking energy: -302.631 Base-Backbone interact. energy: 0.213 local terms energy: -324.273893 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -91.930 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -906.563339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.563339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.616637 (E_RNA) where: Base-Base interactions energy: -615.348 where: short stacking energy: -256.372 Base-Backbone interact. energy: 1.032 local terms energy: -294.301016 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -61.613 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -900.908148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.908148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.751612 (E_RNA) where: Base-Base interactions energy: -612.050 where: short stacking energy: -257.901 Base-Backbone interact. energy: 3.021 local terms energy: -296.722792 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1308.207215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.207215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.028727 (E_RNA) where: Base-Base interactions energy: -903.283 where: short stacking energy: -390.657 Base-Backbone interact. energy: -1.944 local terms energy: -409.802541 where: bonds (distance) C4'-P energy: -72.359 bonds (distance) P-C4' energy: -72.960 flat angles C4'-P-C4' energy: -88.865 flat angles P-C4'-P energy: -59.663 tors. eta vs tors. theta energy: -115.956 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1289.675856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.675856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.166261 (E_RNA) where: Base-Base interactions energy: -887.026 where: short stacking energy: -384.844 Base-Backbone interact. energy: -1.355 local terms energy: -404.785558 where: bonds (distance) C4'-P energy: -67.104 bonds (distance) P-C4' energy: -75.005 flat angles C4'-P-C4' energy: -82.080 flat angles P-C4'-P energy: -61.145 tors. eta vs tors. theta energy: -119.450 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1254.855379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.855379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.628265 (E_RNA) where: Base-Base interactions energy: -872.096 where: short stacking energy: -340.648 Base-Backbone interact. energy: -2.064 local terms energy: -384.468165 where: bonds (distance) C4'-P energy: -66.721 bonds (distance) P-C4' energy: -70.404 flat angles C4'-P-C4' energy: -86.933 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -107.777 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1182.745934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.745934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.513198 (E_RNA) where: Base-Base interactions energy: -822.884 where: short stacking energy: -352.758 Base-Backbone interact. energy: 0.212 local terms energy: -367.841054 where: bonds (distance) C4'-P energy: -73.253 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -75.139 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -111.079 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1150.969230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.969230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.676165 (E_RNA) where: Base-Base interactions energy: -792.835 where: short stacking energy: -325.888 Base-Backbone interact. energy: -0.826 local terms energy: -362.014545 where: bonds (distance) C4'-P energy: -65.283 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -62.574 tors. eta vs tors. theta energy: -94.349 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1118.212463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.212463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.626512 (E_RNA) where: Base-Base interactions energy: -757.175 where: short stacking energy: -323.950 Base-Backbone interact. energy: -0.944 local terms energy: -368.507862 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -79.804 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -100.047 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1066.893952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.893952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.540252 (E_RNA) where: Base-Base interactions energy: -722.308 where: short stacking energy: -303.427 Base-Backbone interact. energy: 1.899 local terms energy: -351.131219 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -73.862 flat angles C4'-P-C4' energy: -75.603 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -92.494 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -970.876148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.876148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.562299 (E_RNA) where: Base-Base interactions energy: -660.913 where: short stacking energy: -283.278 Base-Backbone interact. energy: -0.884 local terms energy: -312.765059 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -52.526 tors. eta vs tors. theta energy: -75.479 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -887.343201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.343201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.349632 (E_RNA) where: Base-Base interactions energy: -605.868 where: short stacking energy: -253.482 Base-Backbone interact. energy: -0.022 local terms energy: -284.459688 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -860.940621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.940621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.210740 (E_RNA) where: Base-Base interactions energy: -572.096 where: short stacking energy: -223.524 Base-Backbone interact. energy: -0.465 local terms energy: -291.649352 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1309.469899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.469899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.027886 (E_RNA) where: Base-Base interactions energy: -897.698 where: short stacking energy: -382.422 Base-Backbone interact. energy: -1.727 local terms energy: -415.602494 where: bonds (distance) C4'-P energy: -76.125 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -86.766 flat angles P-C4'-P energy: -59.099 tors. eta vs tors. theta energy: -118.185 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1289.343110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.343110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.704568 (E_RNA) where: Base-Base interactions energy: -891.734 where: short stacking energy: -376.437 Base-Backbone interact. energy: -2.622 local terms energy: -400.348728 where: bonds (distance) C4'-P energy: -71.179 bonds (distance) P-C4' energy: -80.858 flat angles C4'-P-C4' energy: -75.577 flat angles P-C4'-P energy: -53.519 tors. eta vs tors. theta energy: -119.215 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1258.911342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.911342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.656726 (E_RNA) where: Base-Base interactions energy: -873.377 where: short stacking energy: -366.687 Base-Backbone interact. energy: 3.546 local terms energy: -398.825295 where: bonds (distance) C4'-P energy: -74.212 bonds (distance) P-C4' energy: -74.121 flat angles C4'-P-C4' energy: -79.729 flat angles P-C4'-P energy: -57.015 tors. eta vs tors. theta energy: -113.748 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1193.496048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.496048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.296763 (E_RNA) where: Base-Base interactions energy: -835.090 where: short stacking energy: -362.669 Base-Backbone interact. energy: -2.049 local terms energy: -362.157899 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -69.678 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -110.951 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1167.179153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.179153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.593948 (E_RNA) where: Base-Base interactions energy: -821.409 where: short stacking energy: -349.237 Base-Backbone interact. energy: -0.053 local terms energy: -349.131848 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -84.324 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -103.748 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1112.946752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.946752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.630952 (E_RNA) where: Base-Base interactions energy: -756.948 where: short stacking energy: -351.204 Base-Backbone interact. energy: -0.618 local terms energy: -364.065290 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -106.822 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1045.514534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.514534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.499685 (E_RNA) where: Base-Base interactions energy: -735.504 where: short stacking energy: -311.977 Base-Backbone interact. energy: -1.231 local terms energy: -312.764815 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -66.203 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -974.143095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.143095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.683736 (E_RNA) where: Base-Base interactions energy: -660.735 where: short stacking energy: -279.666 Base-Backbone interact. energy: 0.786 local terms energy: -316.734737 where: bonds (distance) C4'-P energy: -67.934 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -83.736 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -894.547999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.547999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.812987 (E_RNA) where: Base-Base interactions energy: -608.247 where: short stacking energy: -270.127 Base-Backbone interact. energy: 1.534 local terms energy: -294.100941 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -866.699894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.699894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.258127 (E_RNA) where: Base-Base interactions energy: -605.527 where: short stacking energy: -266.751 Base-Backbone interact. energy: -1.102 local terms energy: -270.628988 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -79.055 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1321.906470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.906470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.552858 (E_RNA) where: Base-Base interactions energy: -904.926 where: short stacking energy: -390.500 Base-Backbone interact. energy: -0.953 local terms energy: -419.673820 where: bonds (distance) C4'-P energy: -68.583 bonds (distance) P-C4' energy: -85.848 flat angles C4'-P-C4' energy: -84.528 flat angles P-C4'-P energy: -62.316 tors. eta vs tors. theta energy: -118.399 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1272.968229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.968229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.320238 (E_RNA) where: Base-Base interactions energy: -876.122 where: short stacking energy: -380.276 Base-Backbone interact. energy: 1.443 local terms energy: -403.641520 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -81.362 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -118.401 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1231.902771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.902771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.272319 (E_RNA) where: Base-Base interactions energy: -867.869 where: short stacking energy: -380.546 Base-Backbone interact. energy: 0.066 local terms energy: -371.469028 where: bonds (distance) C4'-P energy: -66.405 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -75.464 flat angles P-C4'-P energy: -51.522 tors. eta vs tors. theta energy: -114.162 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1186.638408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.638408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.849416 (E_RNA) where: Base-Base interactions energy: -818.193 where: short stacking energy: -335.393 Base-Backbone interact. energy: -2.579 local terms energy: -370.077333 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -85.312 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -93.627 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1195.557301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.557301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.012770 (E_RNA) where: Base-Base interactions energy: -826.208 where: short stacking energy: -359.655 Base-Backbone interact. energy: -0.573 local terms energy: -373.232392 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -84.186 flat angles P-C4'-P energy: -52.832 tors. eta vs tors. theta energy: -103.696 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1087.066565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.066565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.283206 (E_RNA) where: Base-Base interactions energy: -730.546 where: short stacking energy: -303.192 Base-Backbone interact. energy: -0.726 local terms energy: -367.010697 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -69.134 flat angles C4'-P-C4' energy: -78.908 flat angles P-C4'-P energy: -53.494 tors. eta vs tors. theta energy: -93.913 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1017.709942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.709942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.175304 (E_RNA) where: Base-Base interactions energy: -685.982 where: short stacking energy: -295.149 Base-Backbone interact. energy: -1.107 local terms energy: -334.086243 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -100.342 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -951.296823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.296823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.258290 (E_RNA) where: Base-Base interactions energy: -636.946 where: short stacking energy: -288.078 Base-Backbone interact. energy: -0.886 local terms energy: -316.427038 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -897.002650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.002650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.790452 (E_RNA) where: Base-Base interactions energy: -592.572 where: short stacking energy: -251.935 Base-Backbone interact. energy: -0.329 local terms energy: -307.889790 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -849.228769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.228769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.702993 (E_RNA) where: Base-Base interactions energy: -586.069 where: short stacking energy: -243.550 Base-Backbone interact. energy: 0.352 local terms energy: -268.986001 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -66.908 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1316.043520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.043520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.814628 (E_RNA) where: Base-Base interactions energy: -901.906 where: short stacking energy: -394.148 Base-Backbone interact. energy: -0.533 local terms energy: -421.375338 where: bonds (distance) C4'-P energy: -73.842 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -88.900 flat angles P-C4'-P energy: -68.364 tors. eta vs tors. theta energy: -119.551 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1289.430772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.430772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.418298 (E_RNA) where: Base-Base interactions energy: -892.929 where: short stacking energy: -375.812 Base-Backbone interact. energy: 0.614 local terms energy: -401.103039 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -72.247 flat angles C4'-P-C4' energy: -85.554 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -122.650 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1237.730348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.730348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.877710 (E_RNA) where: Base-Base interactions energy: -859.099 where: short stacking energy: -361.723 Base-Backbone interact. energy: -1.419 local terms energy: -384.359490 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -84.607 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: -113.505 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1178.353700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.353700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.138486 (E_RNA) where: Base-Base interactions energy: -799.230 where: short stacking energy: -352.604 Base-Backbone interact. energy: 2.751 local terms energy: -385.659752 where: bonds (distance) C4'-P energy: -75.872 bonds (distance) P-C4' energy: -69.934 flat angles C4'-P-C4' energy: -76.866 flat angles P-C4'-P energy: -54.368 tors. eta vs tors. theta energy: -108.621 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1179.123055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.123055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.215818 (E_RNA) where: Base-Base interactions energy: -813.950 where: short stacking energy: -356.790 Base-Backbone interact. energy: -1.682 local terms energy: -366.583710 where: bonds (distance) C4'-P energy: -74.420 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -106.259 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1088.420007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.420007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.800853 (E_RNA) where: Base-Base interactions energy: -745.620 where: short stacking energy: -326.635 Base-Backbone interact. energy: -2.502 local terms energy: -348.679612 where: bonds (distance) C4'-P energy: -61.504 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -68.309 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: -99.831 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1037.538544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.538544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.446543 (E_RNA) where: Base-Base interactions energy: -714.901 where: short stacking energy: -310.701 Base-Backbone interact. energy: 1.132 local terms energy: -326.677314 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -67.835 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -980.056433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.056433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.226559 (E_RNA) where: Base-Base interactions energy: -676.298 where: short stacking energy: -278.955 Base-Backbone interact. energy: 0.132 local terms energy: -307.059830 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -881.889219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.889219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.279775 (E_RNA) where: Base-Base interactions energy: -613.627 where: short stacking energy: -240.138 Base-Backbone interact. energy: 1.772 local terms energy: -276.424799 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -66.492 Dist. restrs. and SS energy: 6.391 (S_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: 440 Temperature: 1.350000 Total energy: -895.253609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.253609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.852311 (E_RNA) where: Base-Base interactions energy: -592.049 where: short stacking energy: -230.614 Base-Backbone interact. energy: 5.024 local terms energy: -309.827666 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1304.982231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.982231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.137612 (E_RNA) where: Base-Base interactions energy: -896.259 where: short stacking energy: -399.949 Base-Backbone interact. energy: -1.068 local terms energy: -413.811114 where: bonds (distance) C4'-P energy: -73.580 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -64.306 tors. eta vs tors. theta energy: -117.407 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1289.797801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.797801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.305964 (E_RNA) where: Base-Base interactions energy: -888.461 where: short stacking energy: -370.554 Base-Backbone interact. energy: -0.651 local terms energy: -403.193901 where: bonds (distance) C4'-P energy: -71.231 bonds (distance) P-C4' energy: -74.363 flat angles C4'-P-C4' energy: -87.210 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -112.971 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1236.804394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.804394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.947170 (E_RNA) where: Base-Base interactions energy: -850.227 where: short stacking energy: -377.606 Base-Backbone interact. energy: 1.770 local terms energy: -396.490605 where: bonds (distance) C4'-P energy: -68.472 bonds (distance) P-C4' energy: -77.735 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -58.978 tors. eta vs tors. theta energy: -114.923 Dist. restrs. and SS energy: 8.143 (S_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: 441 Temperature: 1.050000 Total energy: -1192.641458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.641458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.961580 (E_RNA) where: Base-Base interactions energy: -826.534 where: short stacking energy: -367.206 Base-Backbone interact. energy: -1.527 local terms energy: -367.900580 where: bonds (distance) C4'-P energy: -64.556 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -80.577 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -108.508 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1145.185866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.185866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.584978 (E_RNA) where: Base-Base interactions energy: -764.703 where: short stacking energy: -315.788 Base-Backbone interact. energy: -0.804 local terms energy: -383.077505 where: bonds (distance) C4'-P energy: -81.650 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -76.057 flat angles P-C4'-P energy: -58.517 tors. eta vs tors. theta energy: -94.795 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1101.954228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.954228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.963976 (E_RNA) where: Base-Base interactions energy: -742.552 where: short stacking energy: -324.981 Base-Backbone interact. energy: -1.584 local terms energy: -365.828413 where: bonds (distance) C4'-P energy: -78.719 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -107.943 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1059.039921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.039921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.679709 (E_RNA) where: Base-Base interactions energy: -728.586 where: short stacking energy: -317.087 Base-Backbone interact. energy: -1.220 local terms energy: -331.873951 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -74.498 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -96.497 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1003.078718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.078718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.418667 (E_RNA) where: Base-Base interactions energy: -662.112 where: short stacking energy: -289.104 Base-Backbone interact. energy: 0.430 local terms energy: -342.736400 where: bonds (distance) C4'-P energy: -66.175 bonds (distance) P-C4' energy: -71.288 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -84.300 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -926.779584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.779584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.727781 (E_RNA) where: Base-Base interactions energy: -652.624 where: short stacking energy: -264.143 Base-Backbone interact. energy: -1.785 local terms energy: -282.318797 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -853.748599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.748599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.334592 (E_RNA) where: Base-Base interactions energy: -563.705 where: short stacking energy: -227.793 Base-Backbone interact. energy: -1.835 local terms energy: -289.794617 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -64.825 flat angles C4'-P-C4' energy: -72.900 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1304.606101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.606101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.235393 (E_RNA) where: Base-Base interactions energy: -885.574 where: short stacking energy: -384.606 Base-Backbone interact. energy: -1.202 local terms energy: -425.460197 where: bonds (distance) C4'-P energy: -79.777 bonds (distance) P-C4' energy: -75.392 flat angles C4'-P-C4' energy: -89.747 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -119.026 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1306.932883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.932883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.428110 (E_RNA) where: Base-Base interactions energy: -900.616 where: short stacking energy: -377.573 Base-Backbone interact. energy: 0.753 local terms energy: -411.564833 where: bonds (distance) C4'-P energy: -75.674 bonds (distance) P-C4' energy: -77.992 flat angles C4'-P-C4' energy: -85.224 flat angles P-C4'-P energy: -52.795 tors. eta vs tors. theta energy: -119.880 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1223.442466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.442466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.919380 (E_RNA) where: Base-Base interactions energy: -846.333 where: short stacking energy: -375.133 Base-Backbone interact. energy: -1.543 local terms energy: -384.043454 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -78.992 flat angles C4'-P-C4' energy: -79.825 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -109.867 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1195.317378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.317378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.707396 (E_RNA) where: Base-Base interactions energy: -833.851 where: short stacking energy: -357.088 Base-Backbone interact. energy: -0.734 local terms energy: -365.122862 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -105.675 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1176.558956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.558956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.678878 (E_RNA) where: Base-Base interactions energy: -794.727 where: short stacking energy: -347.417 Base-Backbone interact. energy: -1.321 local terms energy: -384.631230 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -75.233 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -57.263 tors. eta vs tors. theta energy: -103.811 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1099.474571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.474571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.405036 (E_RNA) where: Base-Base interactions energy: -743.731 where: short stacking energy: -300.879 Base-Backbone interact. energy: 0.100 local terms energy: -362.774301 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -52.968 tors. eta vs tors. theta energy: -94.234 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -990.771471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.771471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.351294 (E_RNA) where: Base-Base interactions energy: -668.661 where: short stacking energy: -287.046 Base-Backbone interact. energy: -0.652 local terms energy: -323.038801 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -74.779 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -84.529 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1035.931405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.931405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.686782 (E_RNA) where: Base-Base interactions energy: -721.300 where: short stacking energy: -289.070 Base-Backbone interact. energy: -0.658 local terms energy: -317.728689 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -879.974738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.974738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.697008 (E_RNA) where: Base-Base interactions energy: -597.376 where: short stacking energy: -220.913 Base-Backbone interact. energy: 3.852 local terms energy: -290.172955 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -866.733508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.733508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.051153 (E_RNA) where: Base-Base interactions energy: -586.873 where: short stacking energy: -265.103 Base-Backbone interact. energy: 0.805 local terms energy: -296.982817 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -77.609 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -71.057 Dist. restrs. and SS energy: 16.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1319.248004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.248004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.212063 (E_RNA) where: Base-Base interactions energy: -901.072 where: short stacking energy: -396.838 Base-Backbone interact. energy: -2.698 local terms energy: -422.441409 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -85.257 flat angles C4'-P-C4' energy: -86.626 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -121.152 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1244.369729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.369729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.576645 (E_RNA) where: Base-Base interactions energy: -863.456 where: short stacking energy: -368.714 Base-Backbone interact. energy: 0.098 local terms energy: -390.219333 where: bonds (distance) C4'-P energy: -69.552 bonds (distance) P-C4' energy: -80.372 flat angles C4'-P-C4' energy: -77.276 flat angles P-C4'-P energy: -57.347 tors. eta vs tors. theta energy: -105.672 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1266.929734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.929734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.572322 (E_RNA) where: Base-Base interactions energy: -881.803 where: short stacking energy: -368.140 Base-Backbone interact. energy: 0.377 local terms energy: -389.146849 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -76.747 flat angles P-C4'-P energy: -63.264 tors. eta vs tors. theta energy: -111.733 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1212.516367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.516367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.860788 (E_RNA) where: Base-Base interactions energy: -849.481 where: short stacking energy: -365.719 Base-Backbone interact. energy: -1.212 local terms energy: -365.167685 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -70.793 flat angles C4'-P-C4' energy: -81.642 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -107.391 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1162.727622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.727622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.639558 (E_RNA) where: Base-Base interactions energy: -803.089 where: short stacking energy: -347.016 Base-Backbone interact. energy: -0.349 local terms energy: -363.201264 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -79.248 flat angles P-C4'-P energy: -57.996 tors. eta vs tors. theta energy: -104.337 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1127.729463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.729463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.558510 (E_RNA) where: Base-Base interactions energy: -758.075 where: short stacking energy: -327.672 Base-Backbone interact. energy: -1.498 local terms energy: -374.986423 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -75.204 flat angles C4'-P-C4' energy: -78.599 flat angles P-C4'-P energy: -60.860 tors. eta vs tors. theta energy: -100.547 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1056.908703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.908703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.725521 (E_RNA) where: Base-Base interactions energy: -710.359 where: short stacking energy: -306.286 Base-Backbone interact. energy: -0.201 local terms energy: -347.165293 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -95.908 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1004.866115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.866115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.008151 (E_RNA) where: Base-Base interactions energy: -685.155 where: short stacking energy: -288.872 Base-Backbone interact. energy: -0.083 local terms energy: -322.770785 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -79.785 Dist. restrs. and SS energy: 3.142 (S_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: 443 Temperature: 1.300000 Total energy: -919.349082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.349082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.369920 (E_RNA) where: Base-Base interactions energy: -615.153 where: short stacking energy: -230.866 Base-Backbone interact. energy: -1.262 local terms energy: -305.955255 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -71.154 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -69.322 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -885.256893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.256893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.242262 (E_RNA) where: Base-Base interactions energy: -613.486 where: short stacking energy: -258.486 Base-Backbone interact. energy: 0.405 local terms energy: -276.161103 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1320.302246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.302246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.633977 (E_RNA) where: Base-Base interactions energy: -918.297 where: short stacking energy: -388.538 Base-Backbone interact. energy: -1.164 local terms energy: -408.172851 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -76.770 flat angles C4'-P-C4' energy: -86.138 flat angles P-C4'-P energy: -65.010 tors. eta vs tors. theta energy: -115.035 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1273.169545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.169545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.809593 (E_RNA) where: Base-Base interactions energy: -872.860 where: short stacking energy: -387.586 Base-Backbone interact. energy: -1.616 local terms energy: -405.333625 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -77.841 flat angles C4'-P-C4' energy: -87.386 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -116.306 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1270.588937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.588937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.996216 (E_RNA) where: Base-Base interactions energy: -878.517 where: short stacking energy: -371.058 Base-Backbone interact. energy: -0.435 local terms energy: -395.044378 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -59.772 tors. eta vs tors. theta energy: -118.819 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1213.108841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.108841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.291468 (E_RNA) where: Base-Base interactions energy: -842.950 where: short stacking energy: -335.600 Base-Backbone interact. energy: -1.924 local terms energy: -371.417697 where: bonds (distance) C4'-P energy: -76.591 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -73.275 flat angles P-C4'-P energy: -56.210 tors. eta vs tors. theta energy: -100.820 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1155.496062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.496062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.454213 (E_RNA) where: Base-Base interactions energy: -801.742 where: short stacking energy: -340.978 Base-Backbone interact. energy: -0.140 local terms energy: -357.572667 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -85.642 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -97.935 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1121.506568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.506568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.395965 (E_RNA) where: Base-Base interactions energy: -781.859 where: short stacking energy: -316.595 Base-Backbone interact. energy: -2.012 local terms energy: -344.524354 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -91.155 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1022.936925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.936925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.886848 (E_RNA) where: Base-Base interactions energy: -693.283 where: short stacking energy: -285.556 Base-Backbone interact. energy: -0.792 local terms energy: -332.812060 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -86.715 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -974.851735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.851735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.231481 (E_RNA) where: Base-Base interactions energy: -666.349 where: short stacking energy: -285.878 Base-Backbone interact. energy: 0.154 local terms energy: -310.037355 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -920.121165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.121165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.457214 (E_RNA) where: Base-Base interactions energy: -633.078 where: short stacking energy: -257.331 Base-Backbone interact. energy: -1.033 local terms energy: -291.347055 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -882.594660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.594660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.332503 (E_RNA) where: Base-Base interactions energy: -584.507 where: short stacking energy: -257.101 Base-Backbone interact. energy: 0.273 local terms energy: -307.098767 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -67.582 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1320.242001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.242001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.321173 (E_RNA) where: Base-Base interactions energy: -919.020 where: short stacking energy: -405.234 Base-Backbone interact. energy: 5.054 local terms energy: -414.355549 where: bonds (distance) C4'-P energy: -76.187 bonds (distance) P-C4' energy: -76.921 flat angles C4'-P-C4' energy: -85.769 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -111.634 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1281.210388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.210388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.905358 (E_RNA) where: Base-Base interactions energy: -882.103 where: short stacking energy: -364.659 Base-Backbone interact. energy: -1.097 local terms energy: -401.704904 where: bonds (distance) C4'-P energy: -72.067 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -84.134 flat angles P-C4'-P energy: -59.772 tors. eta vs tors. theta energy: -121.991 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1244.917544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.917544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.158883 (E_RNA) where: Base-Base interactions energy: -871.903 where: short stacking energy: -385.976 Base-Backbone interact. energy: -1.753 local terms energy: -381.503031 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -82.482 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -117.839 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1204.103829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.103829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.266393 (E_RNA) where: Base-Base interactions energy: -824.390 where: short stacking energy: -347.748 Base-Backbone interact. energy: -3.137 local terms energy: -380.739110 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -113.001 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1168.892599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.892599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.685789 (E_RNA) where: Base-Base interactions energy: -810.309 where: short stacking energy: -332.420 Base-Backbone interact. energy: 0.978 local terms energy: -364.354974 where: bonds (distance) C4'-P energy: -78.177 bonds (distance) P-C4' energy: -70.651 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -101.285 Dist. restrs. and SS energy: 4.793 (S_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: 445 Temperature: 1.150000 Total energy: -1105.815294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.815294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.161130 (E_RNA) where: Base-Base interactions energy: -755.516 where: short stacking energy: -315.950 Base-Backbone interact. energy: 0.310 local terms energy: -358.955612 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -71.332 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -59.942 tors. eta vs tors. theta energy: -99.326 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1050.982134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.982134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.051279 (E_RNA) where: Base-Base interactions energy: -711.093 where: short stacking energy: -307.930 Base-Backbone interact. energy: -0.984 local terms energy: -342.974373 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1000.443001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.443001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.409975 (E_RNA) where: Base-Base interactions energy: -687.693 where: short stacking energy: -310.441 Base-Backbone interact. energy: 0.602 local terms energy: -315.319124 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -94.391 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -907.065340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.065340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.260538 (E_RNA) where: Base-Base interactions energy: -607.514 where: short stacking energy: -254.008 Base-Backbone interact. energy: 1.642 local terms energy: -304.388261 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -73.912 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -894.462456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.462456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.434904 (E_RNA) where: Base-Base interactions energy: -599.218 where: short stacking energy: -257.974 Base-Backbone interact. energy: 0.952 local terms energy: -300.168458 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -73.964 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1325.370767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.370767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.524215 (E_RNA) where: Base-Base interactions energy: -915.901 where: short stacking energy: -388.768 Base-Backbone interact. energy: -0.216 local terms energy: -414.407359 where: bonds (distance) C4'-P energy: -77.493 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -80.765 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -122.063 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1293.285318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.285318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.198815 (E_RNA) where: Base-Base interactions energy: -902.457 where: short stacking energy: -385.507 Base-Backbone interact. energy: -2.830 local terms energy: -395.912395 where: bonds (distance) C4'-P energy: -66.045 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -84.488 flat angles P-C4'-P energy: -63.864 tors. eta vs tors. theta energy: -110.218 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1268.626239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.626239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.440361 (E_RNA) where: Base-Base interactions energy: -874.715 where: short stacking energy: -371.369 Base-Backbone interact. energy: -1.135 local terms energy: -396.590394 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -89.295 flat angles P-C4'-P energy: -54.648 tors. eta vs tors. theta energy: -113.871 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1211.572513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.572513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.832305 (E_RNA) where: Base-Base interactions energy: -844.335 where: short stacking energy: -376.971 Base-Backbone interact. energy: -0.635 local terms energy: -375.862797 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -115.706 Dist. restrs. and SS energy: 9.260 (S_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: 446 Temperature: 1.100000 Total energy: -1176.255136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.255136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.754935 (E_RNA) where: Base-Base interactions energy: -813.322 where: short stacking energy: -356.338 Base-Backbone interact. energy: -1.082 local terms energy: -371.350397 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -110.947 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1103.460650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.460650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.468094 (E_RNA) where: Base-Base interactions energy: -755.396 where: short stacking energy: -314.345 Base-Backbone interact. energy: -0.276 local terms energy: -351.795971 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -80.189 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -102.075 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1056.772972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.772972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.693096 (E_RNA) where: Base-Base interactions energy: -722.462 where: short stacking energy: -310.104 Base-Backbone interact. energy: -0.926 local terms energy: -338.305149 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -78.088 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -97.493 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -991.348389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.348389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.619633 (E_RNA) where: Base-Base interactions energy: -653.519 where: short stacking energy: -266.092 Base-Backbone interact. energy: -0.356 local terms energy: -340.744705 where: bonds (distance) C4'-P energy: -61.041 bonds (distance) P-C4' energy: -71.696 flat angles C4'-P-C4' energy: -73.540 flat angles P-C4'-P energy: -52.517 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -934.671565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.671565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.390788 (E_RNA) where: Base-Base interactions energy: -643.465 where: short stacking energy: -268.968 Base-Backbone interact. energy: -0.214 local terms energy: -294.711945 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -70.151 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -877.818684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.818684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.626414 (E_RNA) where: Base-Base interactions energy: -589.709 where: short stacking energy: -243.922 Base-Backbone interact. energy: -1.303 local terms energy: -295.613870 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -62.478 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1321.449513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.449513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.680769 (E_RNA) where: Base-Base interactions energy: -925.069 where: short stacking energy: -389.213 Base-Backbone interact. energy: -0.701 local terms energy: -400.910577 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -70.159 flat angles C4'-P-C4' energy: -81.504 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -122.169 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1292.841699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.841699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.113582 (E_RNA) where: Base-Base interactions energy: -868.299 where: short stacking energy: -390.599 Base-Backbone interact. energy: 0.802 local terms energy: -428.616165 where: bonds (distance) C4'-P energy: -86.924 bonds (distance) P-C4' energy: -72.623 flat angles C4'-P-C4' energy: -93.603 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -128.623 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1239.261042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.261042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.094119 (E_RNA) where: Base-Base interactions energy: -860.755 where: short stacking energy: -360.320 Base-Backbone interact. energy: -1.929 local terms energy: -385.409765 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -72.013 flat angles C4'-P-C4' energy: -88.305 flat angles P-C4'-P energy: -52.760 tors. eta vs tors. theta energy: -113.510 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1153.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.914942 (E_RNA) where: Base-Base interactions energy: -798.329 where: short stacking energy: -338.100 Base-Backbone interact. energy: -0.690 local terms energy: -365.895288 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -79.522 flat angles P-C4'-P energy: -52.249 tors. eta vs tors. theta energy: -100.969 Dist. restrs. and SS energy: 11.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1181.892512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.892512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.796427 (E_RNA) where: Base-Base interactions energy: -811.827 where: short stacking energy: -330.763 Base-Backbone interact. energy: 1.370 local terms energy: -378.339346 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -78.922 flat angles P-C4'-P energy: -55.126 tors. eta vs tors. theta energy: -108.366 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1106.998916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.998916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.165262 (E_RNA) where: Base-Base interactions energy: -775.305 where: short stacking energy: -323.266 Base-Backbone interact. energy: -1.103 local terms energy: -336.757565 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -67.927 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -98.980 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1018.463051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.463051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.781866 (E_RNA) where: Base-Base interactions energy: -690.364 where: short stacking energy: -296.537 Base-Backbone interact. energy: -0.886 local terms energy: -329.531881 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -79.547 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -967.929656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.929656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.593381 (E_RNA) where: Base-Base interactions energy: -687.099 where: short stacking energy: -283.940 Base-Backbone interact. energy: -1.435 local terms energy: -283.059451 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -927.612832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.612832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.982278 (E_RNA) where: Base-Base interactions energy: -638.481 where: short stacking energy: -255.439 Base-Backbone interact. energy: -0.623 local terms energy: -291.878697 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -76.821 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: 3.369 (S_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: 447 Temperature: 1.350000 Total energy: -897.361214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.361214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.601772 (E_RNA) where: Base-Base interactions energy: -611.996 where: short stacking energy: -256.865 Base-Backbone interact. energy: -0.659 local terms energy: -287.946016 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -52.211 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1283.418504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.418504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.625047 (E_RNA) where: Base-Base interactions energy: -887.467 where: short stacking energy: -387.647 Base-Backbone interact. energy: -1.206 local terms energy: -398.952114 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -87.952 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -115.706 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1308.970201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.970201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.047250 (E_RNA) where: Base-Base interactions energy: -908.494 where: short stacking energy: -372.786 Base-Backbone interact. energy: -1.988 local terms energy: -402.566198 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -75.176 flat angles C4'-P-C4' energy: -90.089 flat angles P-C4'-P energy: -65.912 tors. eta vs tors. theta energy: -112.920 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1192.517811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.517811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.089618 (E_RNA) where: Base-Base interactions energy: -819.147 where: short stacking energy: -366.406 Base-Backbone interact. energy: -0.596 local terms energy: -382.346333 where: bonds (distance) C4'-P energy: -65.683 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -78.839 flat angles P-C4'-P energy: -56.406 tors. eta vs tors. theta energy: -110.439 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1210.807163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.807163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.867569 (E_RNA) where: Base-Base interactions energy: -824.593 where: short stacking energy: -347.266 Base-Backbone interact. energy: -2.584 local terms energy: -390.691154 where: bonds (distance) C4'-P energy: -72.503 bonds (distance) P-C4' energy: -73.405 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -60.445 tors. eta vs tors. theta energy: -101.392 Dist. restrs. and SS energy: 7.060 (S_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: 448 Temperature: 1.100000 Total energy: -1127.703817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.703817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.197209 (E_RNA) where: Base-Base interactions energy: -772.734 where: short stacking energy: -337.411 Base-Backbone interact. energy: -0.378 local terms energy: -359.085797 where: bonds (distance) C4'-P energy: -68.480 bonds (distance) P-C4' energy: -74.508 flat angles C4'-P-C4' energy: -73.706 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -94.980 Dist. restrs. and SS energy: 4.493 (S_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: 448 Temperature: 1.150000 Total energy: -1116.835473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.835473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.942258 (E_RNA) where: Base-Base interactions energy: -738.576 where: short stacking energy: -330.661 Base-Backbone interact. energy: -0.790 local terms energy: -386.576574 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -74.156 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -115.513 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1066.425041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.425041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.491336 (E_RNA) where: Base-Base interactions energy: -711.482 where: short stacking energy: -308.993 Base-Backbone interact. energy: -0.474 local terms energy: -355.535341 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -63.722 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -104.805 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1026.463013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.463013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.329974 (E_RNA) where: Base-Base interactions energy: -685.091 where: short stacking energy: -289.765 Base-Backbone interact. energy: -0.151 local terms energy: -348.087905 where: bonds (distance) C4'-P energy: -58.959 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -79.586 flat angles P-C4'-P energy: -51.229 tors. eta vs tors. theta energy: -90.193 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -979.071702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.071702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.579662 (E_RNA) where: Base-Base interactions energy: -666.165 where: short stacking energy: -288.324 Base-Backbone interact. energy: -0.729 local terms energy: -314.685488 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -70.462 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -874.104138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.104138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.535867 (E_RNA) where: Base-Base interactions energy: -600.595 where: short stacking energy: -246.534 Base-Backbone interact. energy: -0.311 local terms energy: -278.630099 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -73.063 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1299.811025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.811025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.584297 (E_RNA) where: Base-Base interactions energy: -868.435 where: short stacking energy: -391.079 Base-Backbone interact. energy: 0.048 local terms energy: -435.196689 where: bonds (distance) C4'-P energy: -76.760 bonds (distance) P-C4' energy: -79.261 flat angles C4'-P-C4' energy: -89.307 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -131.879 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1299.683969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.683969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.354683 (E_RNA) where: Base-Base interactions energy: -903.655 where: short stacking energy: -373.174 Base-Backbone interact. energy: 0.361 local terms energy: -400.059957 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -72.066 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -72.400 tors. eta vs tors. theta energy: -113.483 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1220.592248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.592248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.220224 (E_RNA) where: Base-Base interactions energy: -833.078 where: short stacking energy: -370.964 Base-Backbone interact. energy: -1.128 local terms energy: -396.013697 where: bonds (distance) C4'-P energy: -74.604 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -61.782 tors. eta vs tors. theta energy: -117.146 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1237.408090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.408090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.766843 (E_RNA) where: Base-Base interactions energy: -859.282 where: short stacking energy: -375.921 Base-Backbone interact. energy: -0.723 local terms energy: -386.761445 where: bonds (distance) C4'-P energy: -62.495 bonds (distance) P-C4' energy: -74.384 flat angles C4'-P-C4' energy: -83.515 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -112.570 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1169.150964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.150964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.989153 (E_RNA) where: Base-Base interactions energy: -800.549 where: short stacking energy: -355.887 Base-Backbone interact. energy: -0.995 local terms energy: -371.445790 where: bonds (distance) C4'-P energy: -70.381 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -76.430 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -114.528 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1127.784867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.784867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.823973 (E_RNA) where: Base-Base interactions energy: -784.905 where: short stacking energy: -334.441 Base-Backbone interact. energy: -1.302 local terms energy: -348.617717 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -67.769 flat angles C4'-P-C4' energy: -74.678 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -101.886 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1059.240280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.240280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.440588 (E_RNA) where: Base-Base interactions energy: -710.459 where: short stacking energy: -303.724 Base-Backbone interact. energy: -0.524 local terms energy: -350.457609 where: bonds (distance) C4'-P energy: -76.196 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -100.806 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1018.556301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.556301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.222556 (E_RNA) where: Base-Base interactions energy: -689.448 where: short stacking energy: -294.827 Base-Backbone interact. energy: -0.444 local terms energy: -332.330437 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -62.693 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -94.822 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -989.207660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.207660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.379577 (E_RNA) where: Base-Base interactions energy: -680.135 where: short stacking energy: -293.006 Base-Backbone interact. energy: -0.561 local terms energy: -319.683147 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -88.237 Dist. restrs. and SS energy: 11.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -812.779356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.779356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.606934 (E_RNA) where: Base-Base interactions energy: -532.504 where: short stacking energy: -233.927 Base-Backbone interact. energy: -1.052 local terms energy: -291.050774 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -70.936 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 11.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1315.585865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.585865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.566744 (E_RNA) where: Base-Base interactions energy: -905.053 where: short stacking energy: -378.758 Base-Backbone interact. energy: -0.642 local terms energy: -413.871421 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -82.053 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -64.920 tors. eta vs tors. theta energy: -114.541 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1260.971626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.971626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.855793 (E_RNA) where: Base-Base interactions energy: -862.493 where: short stacking energy: -392.355 Base-Backbone interact. energy: -1.464 local terms energy: -400.898927 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -57.268 tors. eta vs tors. theta energy: -123.674 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1250.280533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.280533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.575453 (E_RNA) where: Base-Base interactions energy: -853.530 where: short stacking energy: -367.118 Base-Backbone interact. energy: -2.472 local terms energy: -404.573169 where: bonds (distance) C4'-P energy: -72.344 bonds (distance) P-C4' energy: -74.776 flat angles C4'-P-C4' energy: -81.239 flat angles P-C4'-P energy: -65.117 tors. eta vs tors. theta energy: -111.097 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1181.204020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.204020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.995416 (E_RNA) where: Base-Base interactions energy: -801.051 where: short stacking energy: -360.169 Base-Backbone interact. energy: -3.506 local terms energy: -384.438573 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -57.722 tors. eta vs tors. theta energy: -108.551 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1179.266708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.266708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.077278 (E_RNA) where: Base-Base interactions energy: -820.005 where: short stacking energy: -343.325 Base-Backbone interact. energy: -0.635 local terms energy: -362.436566 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -81.334 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -113.061 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1136.880996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.597732 (E_RNA) where: Base-Base interactions energy: -791.764 where: short stacking energy: -340.502 Base-Backbone interact. energy: 0.945 local terms energy: -355.779491 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -77.178 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -54.009 tors. eta vs tors. theta energy: -95.535 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1061.633451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.633451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.565703 (E_RNA) where: Base-Base interactions energy: -733.448 where: short stacking energy: -313.335 Base-Backbone interact. energy: 0.255 local terms energy: -333.372506 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -99.183 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -984.846783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.846783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.208357 (E_RNA) where: Base-Base interactions energy: -654.122 where: short stacking energy: -255.266 Base-Backbone interact. energy: -1.037 local terms energy: -336.049443 where: bonds (distance) C4'-P energy: -71.041 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -74.504 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -956.745758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.745758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.552651 (E_RNA) where: Base-Base interactions energy: -683.922 where: short stacking energy: -285.236 Base-Backbone interact. energy: 0.182 local terms energy: -282.811793 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: 9.807 (S_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: 450 Temperature: 1.350000 Total energy: -871.082919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.082919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.575746 (E_RNA) where: Base-Base interactions energy: -582.733 where: short stacking energy: -255.233 Base-Backbone interact. energy: -1.600 local terms energy: -293.242426 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -67.968 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -77.026 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1331.981584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.981584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.792106 (E_RNA) where: Base-Base interactions energy: -906.038 where: short stacking energy: -394.803 Base-Backbone interact. energy: -1.122 local terms energy: -428.631540 where: bonds (distance) C4'-P energy: -80.974 bonds (distance) P-C4' energy: -75.186 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -118.432 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1281.001269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.001269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.136349 (E_RNA) where: Base-Base interactions energy: -887.898 where: short stacking energy: -388.466 Base-Backbone interact. energy: -1.797 local terms energy: -399.442036 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -88.896 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -119.471 Dist. restrs. and SS energy: 8.135 (S_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: 451 Temperature: 1.000000 Total energy: -1196.955623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.955623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.226249 (E_RNA) where: Base-Base interactions energy: -821.313 where: short stacking energy: -371.490 Base-Backbone interact. energy: -1.023 local terms energy: -376.890074 where: bonds (distance) C4'-P energy: -68.145 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -73.958 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -107.318 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1166.325559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.325559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.777189 (E_RNA) where: Base-Base interactions energy: -800.818 where: short stacking energy: -323.530 Base-Backbone interact. energy: 5.074 local terms energy: -374.033283 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -75.893 flat angles C4'-P-C4' energy: -74.183 flat angles P-C4'-P energy: -61.852 tors. eta vs tors. theta energy: -98.865 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1160.436513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.436513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.914031 (E_RNA) where: Base-Base interactions energy: -795.821 where: short stacking energy: -340.940 Base-Backbone interact. energy: -2.109 local terms energy: -369.983596 where: bonds (distance) C4'-P energy: -66.219 bonds (distance) P-C4' energy: -65.913 flat angles C4'-P-C4' energy: -82.838 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -112.324 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1097.085978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.085978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.991653 (E_RNA) where: Base-Base interactions energy: -750.685 where: short stacking energy: -321.423 Base-Backbone interact. energy: 0.447 local terms energy: -356.753528 where: bonds (distance) C4'-P energy: -65.684 bonds (distance) P-C4' energy: -70.471 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -102.073 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1073.631443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.631443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.398141 (E_RNA) where: Base-Base interactions energy: -725.187 where: short stacking energy: -311.899 Base-Backbone interact. energy: 0.049 local terms energy: -356.259946 where: bonds (distance) C4'-P energy: -66.541 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -95.708 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -995.337673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.337673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.073857 (E_RNA) where: Base-Base interactions energy: -680.826 where: short stacking energy: -281.963 Base-Backbone interact. energy: -0.235 local terms energy: -319.013104 where: bonds (distance) C4'-P energy: -68.736 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -81.525 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -964.769948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.769948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.386545 (E_RNA) where: Base-Base interactions energy: -646.883 where: short stacking energy: -271.309 Base-Backbone interact. energy: 1.058 local terms energy: -325.561393 where: bonds (distance) C4'-P energy: -61.751 bonds (distance) P-C4' energy: -65.020 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -885.715571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.715571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.809583 (E_RNA) where: Base-Base interactions energy: -576.377 where: short stacking energy: -226.592 Base-Backbone interact. energy: -0.670 local terms energy: -314.762365 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -74.997 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1331.795776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.795776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.690884 (E_RNA) where: Base-Base interactions energy: -932.867 where: short stacking energy: -392.775 Base-Backbone interact. energy: -0.674 local terms energy: -402.149926 where: bonds (distance) C4'-P energy: -78.614 bonds (distance) P-C4' energy: -73.124 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -123.478 Dist. restrs. and SS energy: 3.895 (S_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: 452 Temperature: 0.950000 Total energy: -1295.934450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.934450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.821063 (E_RNA) where: Base-Base interactions energy: -883.592 where: short stacking energy: -380.310 Base-Backbone interact. energy: -0.759 local terms energy: -419.470009 where: bonds (distance) C4'-P energy: -73.555 bonds (distance) P-C4' energy: -80.135 flat angles C4'-P-C4' energy: -90.187 flat angles P-C4'-P energy: -62.910 tors. eta vs tors. theta energy: -112.682 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1224.532218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.532218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.912703 (E_RNA) where: Base-Base interactions energy: -821.307 where: short stacking energy: -374.122 Base-Backbone interact. energy: -1.736 local terms energy: -402.869673 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -82.915 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -117.108 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1227.657604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.657604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.842744 (E_RNA) where: Base-Base interactions energy: -831.252 where: short stacking energy: -367.483 Base-Backbone interact. energy: -1.042 local terms energy: -398.548968 where: bonds (distance) C4'-P energy: -69.064 bonds (distance) P-C4' energy: -79.256 flat angles C4'-P-C4' energy: -76.691 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -117.686 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1176.354057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.354057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.428739 (E_RNA) where: Base-Base interactions energy: -804.325 where: short stacking energy: -347.760 Base-Backbone interact. energy: -1.207 local terms energy: -380.896454 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -84.904 flat angles P-C4'-P energy: -49.089 tors. eta vs tors. theta energy: -105.557 Dist. restrs. and SS energy: 10.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1106.465627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.465627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.626069 (E_RNA) where: Base-Base interactions energy: -768.217 where: short stacking energy: -331.078 Base-Backbone interact. energy: -1.105 local terms energy: -345.304697 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -105.457 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1038.037450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.037450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.326802 (E_RNA) where: Base-Base interactions energy: -718.605 where: short stacking energy: -317.819 Base-Backbone interact. energy: 1.020 local terms energy: -326.741894 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -77.191 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -86.296 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -959.291634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.291634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.584756 (E_RNA) where: Base-Base interactions energy: -649.547 where: short stacking energy: -281.423 Base-Backbone interact. energy: 1.203 local terms energy: -313.240566 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -75.342 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -75.445 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -935.412215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.412215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.147905 (E_RNA) where: Base-Base interactions energy: -643.641 where: short stacking energy: -275.318 Base-Backbone interact. energy: -1.060 local terms energy: -296.446579 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -872.822970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.822970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.737221 (E_RNA) where: Base-Base interactions energy: -596.295 where: short stacking energy: -245.445 Base-Backbone interact. energy: 4.674 local terms energy: -286.116325 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -56.064 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1321.873548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.873548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.067610 (E_RNA) where: Base-Base interactions energy: -905.746 where: short stacking energy: -369.902 Base-Backbone interact. energy: 6.310 local terms energy: -426.631671 where: bonds (distance) C4'-P energy: -73.402 bonds (distance) P-C4' energy: -82.270 flat angles C4'-P-C4' energy: -95.514 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -114.694 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1272.461374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.461374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.224706 (E_RNA) where: Base-Base interactions energy: -886.342 where: short stacking energy: -365.985 Base-Backbone interact. energy: -1.113 local terms energy: -393.769432 where: bonds (distance) C4'-P energy: -70.588 bonds (distance) P-C4' energy: -74.732 flat angles C4'-P-C4' energy: -83.494 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -108.698 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1209.898744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.898744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.576294 (E_RNA) where: Base-Base interactions energy: -818.889 where: short stacking energy: -369.484 Base-Backbone interact. energy: -1.802 local terms energy: -391.884848 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -80.921 flat angles C4'-P-C4' energy: -85.584 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -115.755 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1196.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.628336 (E_RNA) where: Base-Base interactions energy: -834.588 where: short stacking energy: -362.347 Base-Backbone interact. energy: 5.243 local terms energy: -371.282711 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -83.381 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -106.642 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1182.335496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.335496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.294000 (E_RNA) where: Base-Base interactions energy: -811.550 where: short stacking energy: -360.163 Base-Backbone interact. energy: -0.418 local terms energy: -380.326553 where: bonds (distance) C4'-P energy: -67.593 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -80.671 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -108.206 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1085.444990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.444990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.259048 (E_RNA) where: Base-Base interactions energy: -721.855 where: short stacking energy: -312.086 Base-Backbone interact. energy: 0.102 local terms energy: -371.505551 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -77.190 flat angles C4'-P-C4' energy: -82.312 flat angles P-C4'-P energy: -51.607 tors. eta vs tors. theta energy: -102.493 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1076.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.123455 (E_RNA) where: Base-Base interactions energy: -724.604 where: short stacking energy: -313.054 Base-Backbone interact. energy: -0.801 local terms energy: -360.718392 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -78.031 flat angles C4'-P-C4' energy: -77.642 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -100.181 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -980.854031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.854031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.819803 (E_RNA) where: Base-Base interactions energy: -663.134 where: short stacking energy: -283.937 Base-Backbone interact. energy: 0.981 local terms energy: -325.667129 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -90.418 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -935.521399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.521399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.482443 (E_RNA) where: Base-Base interactions energy: -639.715 where: short stacking energy: -265.558 Base-Backbone interact. energy: 1.896 local terms energy: -298.663186 where: bonds (distance) C4'-P energy: -62.037 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -900.738354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.738354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.829975 (E_RNA) where: Base-Base interactions energy: -611.232 where: short stacking energy: -255.707 Base-Backbone interact. energy: -1.341 local terms energy: -293.256542 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -85.640 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1329.091881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.091881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.922685 (E_RNA) where: Base-Base interactions energy: -927.112 where: short stacking energy: -385.173 Base-Backbone interact. energy: 3.039 local terms energy: -409.849000 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -83.624 flat angles C4'-P-C4' energy: -89.767 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -113.201 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1300.401700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.401700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.336711 (E_RNA) where: Base-Base interactions energy: -892.170 where: short stacking energy: -375.980 Base-Backbone interact. energy: 0.178 local terms energy: -416.345436 where: bonds (distance) C4'-P energy: -79.645 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -88.748 flat angles P-C4'-P energy: -60.230 tors. eta vs tors. theta energy: -121.753 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1196.999402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.999402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.549222 (E_RNA) where: Base-Base interactions energy: -805.114 where: short stacking energy: -351.533 Base-Backbone interact. energy: -0.292 local terms energy: -395.143281 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -74.591 flat angles C4'-P-C4' energy: -85.627 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -111.198 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1223.391024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.391024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.842795 (E_RNA) where: Base-Base interactions energy: -845.970 where: short stacking energy: -373.157 Base-Backbone interact. energy: -1.181 local terms energy: -379.691398 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -73.089 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -115.890 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1182.092225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.092225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.565816 (E_RNA) where: Base-Base interactions energy: -815.247 where: short stacking energy: -349.593 Base-Backbone interact. energy: -1.256 local terms energy: -372.063608 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -72.834 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -49.866 tors. eta vs tors. theta energy: -107.522 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1069.221416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.221416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.379533 (E_RNA) where: Base-Base interactions energy: -713.728 where: short stacking energy: -296.910 Base-Backbone interact. energy: -1.901 local terms energy: -360.750386 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -91.702 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1063.479866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.479866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.371377 (E_RNA) where: Base-Base interactions energy: -727.472 where: short stacking energy: -314.341 Base-Backbone interact. energy: 0.421 local terms energy: -344.320184 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -67.557 flat angles C4'-P-C4' energy: -71.426 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -95.277 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1029.530194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.530194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.243845 (E_RNA) where: Base-Base interactions energy: -717.844 where: short stacking energy: -278.533 Base-Backbone interact. energy: -0.658 local terms energy: -316.742089 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -84.173 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -904.855664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.855664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.989492 (E_RNA) where: Base-Base interactions energy: -613.605 where: short stacking energy: -263.065 Base-Backbone interact. energy: 0.391 local terms energy: -293.775058 where: bonds (distance) C4'-P energy: -62.541 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -891.838205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.838205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.295290 (E_RNA) where: Base-Base interactions energy: -611.864 where: short stacking energy: -270.189 Base-Backbone interact. energy: 1.381 local terms energy: -286.812542 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1338.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.879464 (E_RNA) where: Base-Base interactions energy: -908.307 where: short stacking energy: -386.177 Base-Backbone interact. energy: -0.830 local terms energy: -432.742194 where: bonds (distance) C4'-P energy: -80.053 bonds (distance) P-C4' energy: -72.234 flat angles C4'-P-C4' energy: -89.758 flat angles P-C4'-P energy: -66.751 tors. eta vs tors. theta energy: -123.946 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1292.836605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.836605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.572143 (E_RNA) where: Base-Base interactions energy: -887.229 where: short stacking energy: -389.879 Base-Backbone interact. energy: -0.922 local terms energy: -411.421431 where: bonds (distance) C4'-P energy: -75.558 bonds (distance) P-C4' energy: -75.440 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -61.503 tors. eta vs tors. theta energy: -114.265 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1203.864834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.864834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.889053 (E_RNA) where: Base-Base interactions energy: -819.955 where: short stacking energy: -365.717 Base-Backbone interact. energy: -1.269 local terms energy: -385.665590 where: bonds (distance) C4'-P energy: -72.377 bonds (distance) P-C4' energy: -72.023 flat angles C4'-P-C4' energy: -73.438 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -108.582 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1214.831993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.831993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.916261 (E_RNA) where: Base-Base interactions energy: -825.335 where: short stacking energy: -349.944 Base-Backbone interact. energy: -0.898 local terms energy: -391.683256 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -85.024 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -112.629 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1173.956652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.956652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.891213 (E_RNA) where: Base-Base interactions energy: -799.813 where: short stacking energy: -351.624 Base-Backbone interact. energy: -0.821 local terms energy: -383.257097 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -82.911 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -109.972 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1107.994208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.994208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.790900 (E_RNA) where: Base-Base interactions energy: -758.077 where: short stacking energy: -317.309 Base-Backbone interact. energy: -1.960 local terms energy: -358.753585 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -99.446 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1080.261349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.261349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.664407 (E_RNA) where: Base-Base interactions energy: -741.038 where: short stacking energy: -321.532 Base-Backbone interact. energy: -1.344 local terms energy: -348.282186 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -102.641 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1006.833959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.833959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.962832 (E_RNA) where: Base-Base interactions energy: -709.987 where: short stacking energy: -274.808 Base-Backbone interact. energy: -1.781 local terms energy: -303.194897 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -91.440 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -923.837134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.837134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.974885 (E_RNA) where: Base-Base interactions energy: -622.652 where: short stacking energy: -258.201 Base-Backbone interact. energy: -1.316 local terms energy: -302.007274 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -74.471 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -81.308 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -913.654639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.654639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.069653 (E_RNA) where: Base-Base interactions energy: -630.703 where: short stacking energy: -264.919 Base-Backbone interact. energy: -0.842 local terms energy: -285.524837 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1342.884323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.884323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.341988 (E_RNA) where: Base-Base interactions energy: -916.026 where: short stacking energy: -384.525 Base-Backbone interact. energy: -1.639 local terms energy: -429.676502 where: bonds (distance) C4'-P energy: -77.458 bonds (distance) P-C4' energy: -68.947 flat angles C4'-P-C4' energy: -93.717 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -124.865 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1279.049421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.049421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.339676 (E_RNA) where: Base-Base interactions energy: -869.534 where: short stacking energy: -374.428 Base-Backbone interact. energy: -0.606 local terms energy: -418.198918 where: bonds (distance) C4'-P energy: -78.915 bonds (distance) P-C4' energy: -73.195 flat angles C4'-P-C4' energy: -88.848 flat angles P-C4'-P energy: -64.140 tors. eta vs tors. theta energy: -113.101 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1252.602237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.602237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.034562 (E_RNA) where: Base-Base interactions energy: -868.075 where: short stacking energy: -380.750 Base-Backbone interact. energy: 0.752 local terms energy: -388.711665 where: bonds (distance) C4'-P energy: -69.690 bonds (distance) P-C4' energy: -77.537 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -107.696 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1188.800701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.800701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.076603 (E_RNA) where: Base-Base interactions energy: -807.403 where: short stacking energy: -345.881 Base-Backbone interact. energy: -0.773 local terms energy: -384.900319 where: bonds (distance) C4'-P energy: -69.254 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -85.978 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -110.483 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1139.155898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.155898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.565486 (E_RNA) where: Base-Base interactions energy: -803.172 where: short stacking energy: -344.002 Base-Backbone interact. energy: -1.893 local terms energy: -344.500331 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -82.514 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -49.037 tors. eta vs tors. theta energy: -102.917 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1092.323732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.323732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.317900 (E_RNA) where: Base-Base interactions energy: -743.196 where: short stacking energy: -324.457 Base-Backbone interact. energy: 1.222 local terms energy: -354.343977 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -74.153 flat angles C4'-P-C4' energy: -82.981 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -93.317 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1050.827490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.827490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.444873 (E_RNA) where: Base-Base interactions energy: -719.748 where: short stacking energy: -313.004 Base-Backbone interact. energy: -0.601 local terms energy: -343.095632 where: bonds (distance) C4'-P energy: -63.438 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -101.938 Dist. restrs. and SS energy: 12.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -984.161601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.161601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.297774 (E_RNA) where: Base-Base interactions energy: -653.906 where: short stacking energy: -288.396 Base-Backbone interact. energy: -0.757 local terms energy: -332.634534 where: bonds (distance) C4'-P energy: -62.290 bonds (distance) P-C4' energy: -62.912 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -100.559 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -884.644032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.644032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.871190 (E_RNA) where: Base-Base interactions energy: -604.937 where: short stacking energy: -247.428 Base-Backbone interact. energy: -1.731 local terms energy: -280.203252 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -914.133800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.133800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.753199 (E_RNA) where: Base-Base interactions energy: -627.302 where: short stacking energy: -246.376 Base-Backbone interact. energy: 1.608 local terms energy: -289.059289 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1337.004573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.004573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.768871 (E_RNA) where: Base-Base interactions energy: -910.381 where: short stacking energy: -376.321 Base-Backbone interact. energy: -1.354 local terms energy: -429.033917 where: bonds (distance) C4'-P energy: -75.129 bonds (distance) P-C4' energy: -77.312 flat angles C4'-P-C4' energy: -89.642 flat angles P-C4'-P energy: -65.229 tors. eta vs tors. theta energy: -121.722 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1293.234732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.234732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.316864 (E_RNA) where: Base-Base interactions energy: -904.760 where: short stacking energy: -383.590 Base-Backbone interact. energy: -0.168 local terms energy: -395.388952 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -70.354 flat angles C4'-P-C4' energy: -85.514 flat angles P-C4'-P energy: -51.852 tors. eta vs tors. theta energy: -122.079 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1219.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.231960 (E_RNA) where: Base-Base interactions energy: -850.501 where: short stacking energy: -367.335 Base-Backbone interact. energy: 4.881 local terms energy: -377.611593 where: bonds (distance) C4'-P energy: -68.291 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -77.527 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -106.664 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1156.839344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.839344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.718736 (E_RNA) where: Base-Base interactions energy: -789.608 where: short stacking energy: -345.268 Base-Backbone interact. energy: -1.235 local terms energy: -369.874956 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -67.835 flat angles C4'-P-C4' energy: -81.031 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -103.803 Dist. restrs. and SS energy: 3.879 (S_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: 457 Temperature: 1.100000 Total energy: -1139.633818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.633818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.621333 (E_RNA) where: Base-Base interactions energy: -794.924 where: short stacking energy: -335.634 Base-Backbone interact. energy: -0.701 local terms energy: -349.996200 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -104.663 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1103.991986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.991986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.324451 (E_RNA) where: Base-Base interactions energy: -741.059 where: short stacking energy: -307.428 Base-Backbone interact. energy: -2.622 local terms energy: -362.643875 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -99.594 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1037.299439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.299439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.030762 (E_RNA) where: Base-Base interactions energy: -697.986 where: short stacking energy: -300.150 Base-Backbone interact. energy: -2.015 local terms energy: -347.029521 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -76.677 flat angles C4'-P-C4' energy: -73.585 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -83.764 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -995.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.616219 (E_RNA) where: Base-Base interactions energy: -696.247 where: short stacking energy: -284.671 Base-Backbone interact. energy: -0.794 local terms energy: -301.575214 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -86.003 Dist. restrs. and SS energy: 2.733 (S_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: 457 Temperature: 1.300000 Total energy: -916.606190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.606190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.961369 (E_RNA) where: Base-Base interactions energy: -628.006 where: short stacking energy: -279.013 Base-Backbone interact. energy: -1.004 local terms energy: -290.950501 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -68.454 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -886.649450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.649450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.335680 (E_RNA) where: Base-Base interactions energy: -579.757 where: short stacking energy: -228.490 Base-Backbone interact. energy: -0.957 local terms energy: -311.621543 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -67.209 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1324.762787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.762787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.351115 (E_RNA) where: Base-Base interactions energy: -912.476 where: short stacking energy: -374.573 Base-Backbone interact. energy: -0.745 local terms energy: -415.130593 where: bonds (distance) C4'-P energy: -78.108 bonds (distance) P-C4' energy: -68.423 flat angles C4'-P-C4' energy: -83.661 flat angles P-C4'-P energy: -61.859 tors. eta vs tors. theta energy: -123.079 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1300.258139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.258139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.856291 (E_RNA) where: Base-Base interactions energy: -905.108 where: short stacking energy: -386.388 Base-Backbone interact. energy: -1.422 local terms energy: -402.326076 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -70.573 flat angles C4'-P-C4' energy: -82.573 flat angles P-C4'-P energy: -58.655 tors. eta vs tors. theta energy: -115.164 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1214.892291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.892291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.229967 (E_RNA) where: Base-Base interactions energy: -810.920 where: short stacking energy: -377.464 Base-Backbone interact. energy: 1.105 local terms energy: -408.414702 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -88.615 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -118.583 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1231.634132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.634132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.210092 (E_RNA) where: Base-Base interactions energy: -858.085 where: short stacking energy: -348.683 Base-Backbone interact. energy: -1.420 local terms energy: -375.705916 where: bonds (distance) C4'-P energy: -76.399 bonds (distance) P-C4' energy: -64.946 flat angles C4'-P-C4' energy: -80.475 flat angles P-C4'-P energy: -51.338 tors. eta vs tors. theta energy: -102.547 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1144.868086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.868086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.674762 (E_RNA) where: Base-Base interactions energy: -779.870 where: short stacking energy: -331.104 Base-Backbone interact. energy: 0.036 local terms energy: -367.840799 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -79.108 flat angles P-C4'-P energy: -54.937 tors. eta vs tors. theta energy: -102.757 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1120.854726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.854726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.809002 (E_RNA) where: Base-Base interactions energy: -783.427 where: short stacking energy: -323.169 Base-Backbone interact. energy: -1.603 local terms energy: -344.779566 where: bonds (distance) C4'-P energy: -72.124 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -92.646 Dist. restrs. and SS energy: 8.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1065.441903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.441903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.432926 (E_RNA) where: Base-Base interactions energy: -727.521 where: short stacking energy: -301.698 Base-Backbone interact. energy: -2.184 local terms energy: -341.728041 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -78.847 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -87.917 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -951.677309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.677309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.366633 (E_RNA) where: Base-Base interactions energy: -636.599 where: short stacking energy: -253.488 Base-Backbone interact. energy: -1.045 local terms energy: -316.722431 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -78.707 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -81.463 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -906.329773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.329773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.173253 (E_RNA) where: Base-Base interactions energy: -615.145 where: short stacking energy: -250.733 Base-Backbone interact. energy: -0.035 local terms energy: -295.993065 where: bonds (distance) C4'-P energy: -69.841 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -901.736898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.736898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.576320 (E_RNA) where: Base-Base interactions energy: -624.776 where: short stacking energy: -263.561 Base-Backbone interact. energy: 0.027 local terms energy: -279.827645 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1316.430962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.401448 (E_RNA) where: Base-Base interactions energy: -897.778 where: short stacking energy: -364.173 Base-Backbone interact. energy: -0.781 local terms energy: -421.842897 where: bonds (distance) C4'-P energy: -76.208 bonds (distance) P-C4' energy: -76.329 flat angles C4'-P-C4' energy: -87.216 flat angles P-C4'-P energy: -62.086 tors. eta vs tors. theta energy: -120.004 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1274.771444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.771444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.271539 (E_RNA) where: Base-Base interactions energy: -860.497 where: short stacking energy: -385.185 Base-Backbone interact. energy: 0.687 local terms energy: -424.460591 where: bonds (distance) C4'-P energy: -81.701 bonds (distance) P-C4' energy: -78.081 flat angles C4'-P-C4' energy: -80.847 flat angles P-C4'-P energy: -64.487 tors. eta vs tors. theta energy: -119.344 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1227.046386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.046386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.156820 (E_RNA) where: Base-Base interactions energy: -831.250 where: short stacking energy: -368.144 Base-Backbone interact. energy: -0.668 local terms energy: -400.238299 where: bonds (distance) C4'-P energy: -69.676 bonds (distance) P-C4' energy: -74.704 flat angles C4'-P-C4' energy: -85.418 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -113.812 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1197.008646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.008646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.159463 (E_RNA) where: Base-Base interactions energy: -829.017 where: short stacking energy: -339.353 Base-Backbone interact. energy: -0.259 local terms energy: -371.883413 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -66.286 flat angles C4'-P-C4' energy: -85.995 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -101.607 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1102.631546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.631546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.711552 (E_RNA) where: Base-Base interactions energy: -747.665 where: short stacking energy: -316.645 Base-Backbone interact. energy: -0.139 local terms energy: -358.907646 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -72.573 flat angles C4'-P-C4' energy: -70.204 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -100.248 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1099.381700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.381700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.378642 (E_RNA) where: Base-Base interactions energy: -772.237 where: short stacking energy: -318.631 Base-Backbone interact. energy: 0.814 local terms energy: -337.955579 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -65.557 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -96.430 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1059.198071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.198071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.274454 (E_RNA) where: Base-Base interactions energy: -719.600 where: short stacking energy: -320.514 Base-Backbone interact. energy: -1.483 local terms energy: -348.191291 where: bonds (distance) C4'-P energy: -64.958 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -74.621 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -94.783 Dist. restrs. and SS energy: 10.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -958.342269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.342269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.909063 (E_RNA) where: Base-Base interactions energy: -648.817 where: short stacking energy: -276.845 Base-Backbone interact. energy: 3.828 local terms energy: -314.920106 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -923.316699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.316699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.134668 (E_RNA) where: Base-Base interactions energy: -606.293 where: short stacking energy: -254.665 Base-Backbone interact. energy: 0.023 local terms energy: -320.865558 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -935.104220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.104220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.890991 (E_RNA) where: Base-Base interactions energy: -609.467 where: short stacking energy: -274.620 Base-Backbone interact. energy: -1.030 local terms energy: -330.393621 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -82.343 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1319.494948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.494948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.764139 (E_RNA) where: Base-Base interactions energy: -906.734 where: short stacking energy: -386.807 Base-Backbone interact. energy: -0.679 local terms energy: -415.351708 where: bonds (distance) C4'-P energy: -80.049 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -87.576 flat angles P-C4'-P energy: -60.711 tors. eta vs tors. theta energy: -115.041 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1272.645604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.645604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.413125 (E_RNA) where: Base-Base interactions energy: -882.713 where: short stacking energy: -368.365 Base-Backbone interact. energy: -1.295 local terms energy: -396.404596 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -74.032 flat angles C4'-P-C4' energy: -87.570 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: -113.132 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1229.466359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.466359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.878740 (E_RNA) where: Base-Base interactions energy: -850.619 where: short stacking energy: -354.448 Base-Backbone interact. energy: 0.968 local terms energy: -383.227640 where: bonds (distance) C4'-P energy: -71.188 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -108.172 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1230.144270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.144270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.962734 (E_RNA) where: Base-Base interactions energy: -833.958 where: short stacking energy: -386.270 Base-Backbone interact. energy: -1.714 local terms energy: -398.290614 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -81.201 flat angles P-C4'-P energy: -64.509 tors. eta vs tors. theta energy: -124.575 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1150.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.381166 (E_RNA) where: Base-Base interactions energy: -793.828 where: short stacking energy: -346.505 Base-Backbone interact. energy: -0.228 local terms energy: -363.325672 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -105.166 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1069.354039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.563666 (E_RNA) where: Base-Base interactions energy: -739.280 where: short stacking energy: -304.035 Base-Backbone interact. energy: 3.354 local terms energy: -336.637239 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -87.698 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1068.616867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.616867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.503516 (E_RNA) where: Base-Base interactions energy: -737.964 where: short stacking energy: -303.001 Base-Backbone interact. energy: -0.489 local terms energy: -334.050201 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -66.091 flat angles C4'-P-C4' energy: -72.116 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -94.884 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -941.499402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.499402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.996075 (E_RNA) where: Base-Base interactions energy: -628.085 where: short stacking energy: -261.441 Base-Backbone interact. energy: -0.912 local terms energy: -313.998594 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -54.888 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -923.959720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.959720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.123372 (E_RNA) where: Base-Base interactions energy: -636.895 where: short stacking energy: -259.417 Base-Backbone interact. energy: -0.230 local terms energy: -290.998317 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -80.384 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -882.682357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.682357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.021454 (E_RNA) where: Base-Base interactions energy: -601.634 where: short stacking energy: -239.600 Base-Backbone interact. energy: 0.377 local terms energy: -283.763872 where: bonds (distance) C4'-P energy: -70.122 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1328.624727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.624727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.101012 (E_RNA) where: Base-Base interactions energy: -912.828 where: short stacking energy: -385.769 Base-Backbone interact. energy: -0.467 local terms energy: -418.805860 where: bonds (distance) C4'-P energy: -77.022 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -84.766 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -118.628 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1275.902215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.902215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.253862 (E_RNA) where: Base-Base interactions energy: -902.217 where: short stacking energy: -384.927 Base-Backbone interact. energy: 4.919 local terms energy: -385.956121 where: bonds (distance) C4'-P energy: -73.086 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -75.205 flat angles P-C4'-P energy: -55.914 tors. eta vs tors. theta energy: -112.153 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1243.749086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.749086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.374030 (E_RNA) where: Base-Base interactions energy: -875.934 where: short stacking energy: -370.402 Base-Backbone interact. energy: 2.061 local terms energy: -372.501055 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -70.986 flat angles C4'-P-C4' energy: -82.296 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -104.161 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1200.409174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.409174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.749790 (E_RNA) where: Base-Base interactions energy: -808.656 where: short stacking energy: -359.764 Base-Backbone interact. energy: 3.108 local terms energy: -399.201672 where: bonds (distance) C4'-P energy: -78.313 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -83.273 flat angles P-C4'-P energy: -53.942 tors. eta vs tors. theta energy: -115.232 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1152.874664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.874664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.533116 (E_RNA) where: Base-Base interactions energy: -795.587 where: short stacking energy: -333.179 Base-Backbone interact. energy: -0.964 local terms energy: -365.981959 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -79.409 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -96.636 Dist. restrs. and SS energy: 9.658 (S_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: 461 Temperature: 1.150000 Total energy: -1084.704092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.704092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.473670 (E_RNA) where: Base-Base interactions energy: -729.075 where: short stacking energy: -342.926 Base-Backbone interact. energy: -1.706 local terms energy: -355.692546 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -80.067 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -105.849 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1078.447938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.447938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.066649 (E_RNA) where: Base-Base interactions energy: -737.471 where: short stacking energy: -327.062 Base-Backbone interact. energy: 1.154 local terms energy: -346.749853 where: bonds (distance) C4'-P energy: -67.111 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -97.790 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -988.515374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.515374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.513259 (E_RNA) where: Base-Base interactions energy: -654.820 where: short stacking energy: -279.176 Base-Backbone interact. energy: -0.466 local terms energy: -335.226552 where: bonds (distance) C4'-P energy: -64.892 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -85.397 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -939.770002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.770002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.550545 (E_RNA) where: Base-Base interactions energy: -633.970 where: short stacking energy: -275.158 Base-Backbone interact. energy: -1.019 local terms energy: -306.561319 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -916.196382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.196382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.345697 (E_RNA) where: Base-Base interactions energy: -611.766 where: short stacking energy: -247.114 Base-Backbone interact. energy: -1.088 local terms energy: -305.491917 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1313.712985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.712985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.431653 (E_RNA) where: Base-Base interactions energy: -905.565 where: short stacking energy: -403.270 Base-Backbone interact. energy: -0.815 local terms energy: -415.051310 where: bonds (distance) C4'-P energy: -80.659 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -67.814 tors. eta vs tors. theta energy: -121.654 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1296.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.170588 (E_RNA) where: Base-Base interactions energy: -894.941 where: short stacking energy: -366.444 Base-Backbone interact. energy: 0.857 local terms energy: -406.086259 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -75.358 flat angles C4'-P-C4' energy: -86.449 flat angles P-C4'-P energy: -62.439 tors. eta vs tors. theta energy: -108.691 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1242.446940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.446940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.689100 (E_RNA) where: Base-Base interactions energy: -864.500 where: short stacking energy: -364.119 Base-Backbone interact. energy: -1.590 local terms energy: -379.598456 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -86.427 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -108.231 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1192.923484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.923484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.325615 (E_RNA) where: Base-Base interactions energy: -808.215 where: short stacking energy: -356.268 Base-Backbone interact. energy: -1.425 local terms energy: -385.686051 where: bonds (distance) C4'-P energy: -70.933 bonds (distance) P-C4' energy: -72.865 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -111.768 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1183.752556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.752556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.215989 (E_RNA) where: Base-Base interactions energy: -807.075 where: short stacking energy: -342.499 Base-Backbone interact. energy: -1.292 local terms energy: -383.848704 where: bonds (distance) C4'-P energy: -68.803 bonds (distance) P-C4' energy: -72.468 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -110.916 Dist. restrs. and SS energy: 8.463 (S_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: 462 Temperature: 1.150000 Total energy: -1094.257671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.257671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.349723 (E_RNA) where: Base-Base interactions energy: -733.181 where: short stacking energy: -326.310 Base-Backbone interact. energy: 0.625 local terms energy: -362.794267 where: bonds (distance) C4'-P energy: -65.186 bonds (distance) P-C4' energy: -65.138 flat angles C4'-P-C4' energy: -79.291 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -99.078 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1066.658791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.658791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.904967 (E_RNA) where: Base-Base interactions energy: -740.575 where: short stacking energy: -318.989 Base-Backbone interact. energy: -0.579 local terms energy: -330.750843 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -69.537 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -91.755 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1000.096546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.096546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.760643 (E_RNA) where: Base-Base interactions energy: -681.469 where: short stacking energy: -290.394 Base-Backbone interact. energy: -1.337 local terms energy: -318.954610 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -89.306 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -905.188979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.188979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.883514 (E_RNA) where: Base-Base interactions energy: -619.218 where: short stacking energy: -258.492 Base-Backbone interact. energy: -1.206 local terms energy: -286.459953 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -857.819448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.819448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.707671 (E_RNA) where: Base-Base interactions energy: -594.119 where: short stacking energy: -246.432 Base-Backbone interact. energy: 1.581 local terms energy: -269.170097 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1298.602016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.602016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.757851 (E_RNA) where: Base-Base interactions energy: -891.439 where: short stacking energy: -385.507 Base-Backbone interact. energy: 0.552 local terms energy: -414.870655 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -87.468 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -122.001 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1276.988255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.988255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.369269 (E_RNA) where: Base-Base interactions energy: -893.312 where: short stacking energy: -370.166 Base-Backbone interact. energy: -0.759 local terms energy: -386.297594 where: bonds (distance) C4'-P energy: -68.122 bonds (distance) P-C4' energy: -72.961 flat angles C4'-P-C4' energy: -88.672 flat angles P-C4'-P energy: -55.184 tors. eta vs tors. theta energy: -101.358 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1233.707846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.707846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.926961 (E_RNA) where: Base-Base interactions energy: -865.442 where: short stacking energy: -360.216 Base-Backbone interact. energy: 4.596 local terms energy: -376.081818 where: bonds (distance) C4'-P energy: -70.922 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -100.915 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1194.192478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.192478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.074738 (E_RNA) where: Base-Base interactions energy: -820.784 where: short stacking energy: -348.397 Base-Backbone interact. energy: -1.356 local terms energy: -375.934615 where: bonds (distance) C4'-P energy: -60.271 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -86.732 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -107.923 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1150.801116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.801116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.570377 (E_RNA) where: Base-Base interactions energy: -789.845 where: short stacking energy: -333.078 Base-Backbone interact. energy: -1.543 local terms energy: -366.182261 where: bonds (distance) C4'-P energy: -71.967 bonds (distance) P-C4' energy: -75.577 flat angles C4'-P-C4' energy: -83.364 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -98.467 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1111.229980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.229980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.529475 (E_RNA) where: Base-Base interactions energy: -752.535 where: short stacking energy: -326.889 Base-Backbone interact. energy: -0.144 local terms energy: -361.850954 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -98.707 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1048.846241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.846241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.333323 (E_RNA) where: Base-Base interactions energy: -712.778 where: short stacking energy: -284.335 Base-Backbone interact. energy: 1.261 local terms energy: -338.816565 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -81.450 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -91.056 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1028.528135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.528135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.901951 (E_RNA) where: Base-Base interactions energy: -688.424 where: short stacking energy: -302.702 Base-Backbone interact. energy: -1.364 local terms energy: -343.113978 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -81.280 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -80.283 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -946.840154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.840154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.264123 (E_RNA) where: Base-Base interactions energy: -649.400 where: short stacking energy: -274.540 Base-Backbone interact. energy: -0.618 local terms energy: -298.245257 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -87.701 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -905.661388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.661388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.575615 (E_RNA) where: Base-Base interactions energy: -622.714 where: short stacking energy: -266.038 Base-Backbone interact. energy: -1.052 local terms energy: -287.809565 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1299.402743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.402743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.953531 (E_RNA) where: Base-Base interactions energy: -911.545 where: short stacking energy: -383.376 Base-Backbone interact. energy: -1.242 local terms energy: -395.167234 where: bonds (distance) C4'-P energy: -71.617 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -87.670 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -115.597 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1303.011740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.011740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.627437 (E_RNA) where: Base-Base interactions energy: -900.638 where: short stacking energy: -371.408 Base-Backbone interact. energy: -0.050 local terms energy: -406.938730 where: bonds (distance) C4'-P energy: -76.680 bonds (distance) P-C4' energy: -74.973 flat angles C4'-P-C4' energy: -82.345 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -113.995 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1232.410936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.410936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.158720 (E_RNA) where: Base-Base interactions energy: -850.884 where: short stacking energy: -365.451 Base-Backbone interact. energy: 4.823 local terms energy: -390.098045 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -79.634 flat angles C4'-P-C4' energy: -75.403 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -113.367 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1204.998557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.998557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.618364 (E_RNA) where: Base-Base interactions energy: -829.836 where: short stacking energy: -378.531 Base-Backbone interact. energy: 0.004 local terms energy: -378.786260 where: bonds (distance) C4'-P energy: -68.299 bonds (distance) P-C4' energy: -67.360 flat angles C4'-P-C4' energy: -78.720 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -120.038 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1133.742442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.742442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.008564 (E_RNA) where: Base-Base interactions energy: -755.820 where: short stacking energy: -340.972 Base-Backbone interact. energy: -1.608 local terms energy: -379.580576 where: bonds (distance) C4'-P energy: -74.071 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -58.471 tors. eta vs tors. theta energy: -106.155 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1109.803133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.803133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.591333 (E_RNA) where: Base-Base interactions energy: -769.576 where: short stacking energy: -325.326 Base-Backbone interact. energy: -1.013 local terms energy: -346.002968 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -97.157 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1003.058958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.058958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.138511 (E_RNA) where: Base-Base interactions energy: -681.371 where: short stacking energy: -295.214 Base-Backbone interact. energy: 0.893 local terms energy: -324.659976 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -74.654 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1034.288970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.288970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.558598 (E_RNA) where: Base-Base interactions energy: -709.496 where: short stacking energy: -304.233 Base-Backbone interact. energy: -0.490 local terms energy: -325.572656 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -101.177 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -925.024857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.024857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.944322 (E_RNA) where: Base-Base interactions energy: -621.530 where: short stacking energy: -258.279 Base-Backbone interact. energy: 2.947 local terms energy: -315.360576 where: bonds (distance) C4'-P energy: -65.144 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 8.919 (S_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: 464 Temperature: 1.350000 Total energy: -886.460879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.460879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.366926 (E_RNA) where: Base-Base interactions energy: -595.481 where: short stacking energy: -249.561 Base-Backbone interact. energy: -1.525 local terms energy: -292.361214 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -67.535 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1323.399330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.399330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.105553 (E_RNA) where: Base-Base interactions energy: -920.890 where: short stacking energy: -419.729 Base-Backbone interact. energy: -0.863 local terms energy: -412.352357 where: bonds (distance) C4'-P energy: -70.117 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -64.498 tors. eta vs tors. theta energy: -126.599 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1305.284908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.284908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.574920 (E_RNA) where: Base-Base interactions energy: -893.715 where: short stacking energy: -377.000 Base-Backbone interact. energy: -1.399 local terms energy: -414.460374 where: bonds (distance) C4'-P energy: -77.461 bonds (distance) P-C4' energy: -83.555 flat angles C4'-P-C4' energy: -88.937 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -115.561 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1269.437855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.437855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.432419 (E_RNA) where: Base-Base interactions energy: -880.599 where: short stacking energy: -381.236 Base-Backbone interact. energy: -1.188 local terms energy: -391.645696 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -89.678 flat angles P-C4'-P energy: -57.423 tors. eta vs tors. theta energy: -111.193 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1200.433865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.433865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.729454 (E_RNA) where: Base-Base interactions energy: -829.321 where: short stacking energy: -351.197 Base-Backbone interact. energy: 2.966 local terms energy: -377.373642 where: bonds (distance) C4'-P energy: -75.945 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -74.051 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -111.007 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1134.023110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.023110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.795396 (E_RNA) where: Base-Base interactions energy: -762.809 where: short stacking energy: -345.453 Base-Backbone interact. energy: -2.548 local terms energy: -373.438025 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -76.673 flat angles P-C4'-P energy: -61.992 tors. eta vs tors. theta energy: -104.468 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1054.732874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.732874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.308209 (E_RNA) where: Base-Base interactions energy: -738.311 where: short stacking energy: -306.964 Base-Backbone interact. energy: 2.472 local terms energy: -323.468505 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -74.599 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -96.047 Dist. restrs. and SS energy: 4.575 (S_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: 465 Temperature: 1.200000 Total energy: -1114.041481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.041481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.695146 (E_RNA) where: Base-Base interactions energy: -787.929 where: short stacking energy: -341.276 Base-Backbone interact. energy: -1.337 local terms energy: -331.429030 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -103.656 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -952.252467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.252467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.863120 (E_RNA) where: Base-Base interactions energy: -627.477 where: short stacking energy: -260.245 Base-Backbone interact. energy: 0.831 local terms energy: -331.217951 where: bonds (distance) C4'-P energy: -70.304 bonds (distance) P-C4' energy: -70.867 flat angles C4'-P-C4' energy: -72.656 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -74.151 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -912.744266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.744266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.054359 (E_RNA) where: Base-Base interactions energy: -609.590 where: short stacking energy: -250.002 Base-Backbone interact. energy: 1.833 local terms energy: -308.297100 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -71.306 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: 3.310 (S_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: 465 Temperature: 1.350000 Total energy: -923.467418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.467418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.995685 (E_RNA) where: Base-Base interactions energy: -616.733 where: short stacking energy: -265.461 Base-Backbone interact. energy: -0.722 local terms energy: -307.540595 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -46.430 tors. eta vs tors. theta energy: -74.448 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1319.017404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.017404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.337647 (E_RNA) where: Base-Base interactions energy: -906.556 where: short stacking energy: -388.341 Base-Backbone interact. energy: -1.321 local terms energy: -414.461003 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -72.201 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -61.886 tors. eta vs tors. theta energy: -123.070 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1295.866176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.866176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.485539 (E_RNA) where: Base-Base interactions energy: -882.857 where: short stacking energy: -393.292 Base-Backbone interact. energy: 0.294 local terms energy: -420.922923 where: bonds (distance) C4'-P energy: -72.233 bonds (distance) P-C4' energy: -77.211 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -60.280 tors. eta vs tors. theta energy: -124.645 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1231.690694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.690694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.407767 (E_RNA) where: Base-Base interactions energy: -867.002 where: short stacking energy: -354.888 Base-Backbone interact. energy: 0.888 local terms energy: -369.294315 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -78.892 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -103.668 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1177.675333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.675333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.888972 (E_RNA) where: Base-Base interactions energy: -806.327 where: short stacking energy: -356.463 Base-Backbone interact. energy: -1.481 local terms energy: -373.080601 where: bonds (distance) C4'-P energy: -72.968 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -71.943 flat angles P-C4'-P energy: -61.380 tors. eta vs tors. theta energy: -107.313 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1128.819901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.819901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.156363 (E_RNA) where: Base-Base interactions energy: -765.353 where: short stacking energy: -337.408 Base-Backbone interact. energy: -1.438 local terms energy: -366.365240 where: bonds (distance) C4'-P energy: -63.412 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -76.390 flat angles P-C4'-P energy: -58.708 tors. eta vs tors. theta energy: -105.727 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1049.166216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.166216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.168696 (E_RNA) where: Base-Base interactions energy: -709.894 where: short stacking energy: -303.856 Base-Backbone interact. energy: -1.948 local terms energy: -340.326616 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -71.934 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -96.229 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1067.061046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.061046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.360709 (E_RNA) where: Base-Base interactions energy: -745.098 where: short stacking energy: -313.342 Base-Backbone interact. energy: -1.882 local terms energy: -330.381205 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -930.742169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.742169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.319992 (E_RNA) where: Base-Base interactions energy: -639.503 where: short stacking energy: -255.301 Base-Backbone interact. energy: -0.385 local terms energy: -292.431994 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -82.879 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -951.380876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.380876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.519431 (E_RNA) where: Base-Base interactions energy: -647.983 where: short stacking energy: -269.687 Base-Backbone interact. energy: -1.120 local terms energy: -304.415861 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -883.060582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.060582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.020345 (E_RNA) where: Base-Base interactions energy: -581.029 where: short stacking energy: -243.761 Base-Backbone interact. energy: -0.813 local terms energy: -305.177934 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1311.942092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.942092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.036527 (E_RNA) where: Base-Base interactions energy: -898.903 where: short stacking energy: -375.346 Base-Backbone interact. energy: -2.379 local terms energy: -414.754803 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -79.645 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -67.517 tors. eta vs tors. theta energy: -114.628 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1304.227648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.227648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.848717 (E_RNA) where: Base-Base interactions energy: -911.131 where: short stacking energy: -397.840 Base-Backbone interact. energy: -1.156 local terms energy: -400.561800 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -76.407 flat angles C4'-P-C4' energy: -84.935 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -116.250 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1261.595996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.595996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.901916 (E_RNA) where: Base-Base interactions energy: -884.793 where: short stacking energy: -370.416 Base-Backbone interact. energy: 0.379 local terms energy: -380.487795 where: bonds (distance) C4'-P energy: -64.503 bonds (distance) P-C4' energy: -73.528 flat angles C4'-P-C4' energy: -74.645 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -110.131 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1164.114395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.114395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.309940 (E_RNA) where: Base-Base interactions energy: -797.336 where: short stacking energy: -347.655 Base-Backbone interact. energy: -1.726 local terms energy: -368.248013 where: bonds (distance) C4'-P energy: -75.248 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -101.839 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1127.638324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.091827 (E_RNA) where: Base-Base interactions energy: -729.500 where: short stacking energy: -322.984 Base-Backbone interact. energy: -2.297 local terms energy: -400.295190 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -81.207 flat angles C4'-P-C4' energy: -83.609 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -107.441 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1128.112404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.112404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.959072 (E_RNA) where: Base-Base interactions energy: -766.835 where: short stacking energy: -332.430 Base-Backbone interact. energy: -0.839 local terms energy: -368.284420 where: bonds (distance) C4'-P energy: -65.693 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -56.177 tors. eta vs tors. theta energy: -104.294 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1020.206745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.206745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.365300 (E_RNA) where: Base-Base interactions energy: -693.994 where: short stacking energy: -294.899 Base-Backbone interact. energy: 0.519 local terms energy: -331.891127 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -93.277 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -958.310474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.310474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.216501 (E_RNA) where: Base-Base interactions energy: -641.841 where: short stacking energy: -253.218 Base-Backbone interact. energy: -0.283 local terms energy: -318.092884 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -77.585 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -905.366858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.366858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.906675 (E_RNA) where: Base-Base interactions energy: -625.883 where: short stacking energy: -240.674 Base-Backbone interact. energy: 1.240 local terms energy: -288.263237 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -855.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.264168 (E_RNA) where: Base-Base interactions energy: -594.312 where: short stacking energy: -259.215 Base-Backbone interact. energy: -1.598 local terms energy: -267.354908 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1336.001079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.001079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.698287 (E_RNA) where: Base-Base interactions energy: -929.747 where: short stacking energy: -395.140 Base-Backbone interact. energy: -3.556 local terms energy: -409.394875 where: bonds (distance) C4'-P energy: -82.939 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -81.032 flat angles P-C4'-P energy: -64.450 tors. eta vs tors. theta energy: -121.083 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1290.228819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.228819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.638120 (E_RNA) where: Base-Base interactions energy: -885.763 where: short stacking energy: -374.657 Base-Backbone interact. energy: -1.346 local terms energy: -406.528804 where: bonds (distance) C4'-P energy: -68.529 bonds (distance) P-C4' energy: -67.101 flat angles C4'-P-C4' energy: -85.875 flat angles P-C4'-P energy: -67.846 tors. eta vs tors. theta energy: -117.178 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1240.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.191560 (E_RNA) where: Base-Base interactions energy: -848.968 where: short stacking energy: -354.413 Base-Backbone interact. energy: -0.693 local terms energy: -394.530274 where: bonds (distance) C4'-P energy: -74.600 bonds (distance) P-C4' energy: -81.723 flat angles C4'-P-C4' energy: -83.611 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -109.037 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1160.577558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.577558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.736625 (E_RNA) where: Base-Base interactions energy: -801.536 where: short stacking energy: -353.545 Base-Backbone interact. energy: 1.056 local terms energy: -363.256475 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -105.300 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1130.333386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.333386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.359526 (E_RNA) where: Base-Base interactions energy: -779.645 where: short stacking energy: -333.480 Base-Backbone interact. energy: -0.281 local terms energy: -356.433347 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -76.616 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -94.636 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1097.530042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.530042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.731323 (E_RNA) where: Base-Base interactions energy: -775.028 where: short stacking energy: -332.486 Base-Backbone interact. energy: -1.750 local terms energy: -325.952926 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -73.669 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -103.912 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1078.093068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.093068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.385768 (E_RNA) where: Base-Base interactions energy: -752.540 where: short stacking energy: -316.842 Base-Backbone interact. energy: -2.379 local terms energy: -326.466351 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -64.283 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -91.342 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -981.854886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.854886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.240489 (E_RNA) where: Base-Base interactions energy: -654.899 where: short stacking energy: -277.965 Base-Backbone interact. energy: -0.118 local terms energy: -329.223446 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -84.603 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -911.960271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.960271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.546608 (E_RNA) where: Base-Base interactions energy: -608.964 where: short stacking energy: -246.239 Base-Backbone interact. energy: 4.499 local terms energy: -312.082215 where: bonds (distance) C4'-P energy: -64.203 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -856.534403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.534403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.731122 (E_RNA) where: Base-Base interactions energy: -576.157 where: short stacking energy: -240.615 Base-Backbone interact. energy: -0.672 local terms energy: -283.901893 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1328.652015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.652015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.911696 (E_RNA) where: Base-Base interactions energy: -922.606 where: short stacking energy: -384.650 Base-Backbone interact. energy: -0.361 local terms energy: -415.944984 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -78.234 flat angles C4'-P-C4' energy: -94.598 flat angles P-C4'-P energy: -57.962 tors. eta vs tors. theta energy: -130.177 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1289.360514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.360514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.527354 (E_RNA) where: Base-Base interactions energy: -867.246 where: short stacking energy: -377.589 Base-Backbone interact. energy: 0.203 local terms energy: -425.484191 where: bonds (distance) C4'-P energy: -84.197 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -92.166 flat angles P-C4'-P energy: -57.274 tors. eta vs tors. theta energy: -120.617 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1237.345963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.345963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.633622 (E_RNA) where: Base-Base interactions energy: -856.630 where: short stacking energy: -373.118 Base-Backbone interact. energy: -1.511 local terms energy: -382.491956 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -118.046 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1189.797651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.797651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.672119 (E_RNA) where: Base-Base interactions energy: -792.741 where: short stacking energy: -338.974 Base-Backbone interact. energy: 0.352 local terms energy: -400.283240 where: bonds (distance) C4'-P energy: -80.336 bonds (distance) P-C4' energy: -74.334 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -54.220 tors. eta vs tors. theta energy: -110.052 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1149.318564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.318564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.706792 (E_RNA) where: Base-Base interactions energy: -797.079 where: short stacking energy: -342.390 Base-Backbone interact. energy: -0.338 local terms energy: -364.290078 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -89.987 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -100.529 Dist. restrs. and SS energy: 12.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1095.390305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.390305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.813926 (E_RNA) where: Base-Base interactions energy: -755.632 where: short stacking energy: -321.235 Base-Backbone interact. energy: 1.590 local terms energy: -345.772336 where: bonds (distance) C4'-P energy: -68.888 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -72.971 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1049.408055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.408055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.029694 (E_RNA) where: Base-Base interactions energy: -721.174 where: short stacking energy: -312.303 Base-Backbone interact. energy: 2.459 local terms energy: -338.315175 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -64.305 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -102.717 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -972.949659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.949659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.345387 (E_RNA) where: Base-Base interactions energy: -663.164 where: short stacking energy: -278.338 Base-Backbone interact. energy: -0.021 local terms energy: -313.161127 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -927.963822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.963822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.391607 (E_RNA) where: Base-Base interactions energy: -606.119 where: short stacking energy: -263.061 Base-Backbone interact. energy: 1.418 local terms energy: -327.690227 where: bonds (distance) C4'-P energy: -71.441 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -87.815 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -875.731731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.731731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.313332 (E_RNA) where: Base-Base interactions energy: -613.419 where: short stacking energy: -261.939 Base-Backbone interact. energy: 2.910 local terms energy: -270.804311 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -75.453 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1331.373999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.373999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.462215 (E_RNA) where: Base-Base interactions energy: -905.446 where: short stacking energy: -393.508 Base-Backbone interact. energy: -1.038 local terms energy: -428.978149 where: bonds (distance) C4'-P energy: -75.044 bonds (distance) P-C4' energy: -77.960 flat angles C4'-P-C4' energy: -90.360 flat angles P-C4'-P energy: -64.607 tors. eta vs tors. theta energy: -121.007 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1301.191377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.191377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.366926 (E_RNA) where: Base-Base interactions energy: -905.986 where: short stacking energy: -388.502 Base-Backbone interact. energy: 3.868 local terms energy: -407.249012 where: bonds (distance) C4'-P energy: -75.961 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -87.635 flat angles P-C4'-P energy: -58.697 tors. eta vs tors. theta energy: -117.268 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1241.690914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.690914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.704697 (E_RNA) where: Base-Base interactions energy: -860.588 where: short stacking energy: -373.009 Base-Backbone interact. energy: -0.986 local terms energy: -383.131369 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -69.609 flat angles C4'-P-C4' energy: -79.006 flat angles P-C4'-P energy: -53.993 tors. eta vs tors. theta energy: -117.681 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1186.138632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.138632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.647291 (E_RNA) where: Base-Base interactions energy: -808.417 where: short stacking energy: -350.946 Base-Backbone interact. energy: 0.223 local terms energy: -381.453018 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -84.693 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -106.662 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1160.383533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.383533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.560265 (E_RNA) where: Base-Base interactions energy: -805.677 where: short stacking energy: -321.316 Base-Backbone interact. energy: -1.599 local terms energy: -361.284627 where: bonds (distance) C4'-P energy: -73.966 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -81.260 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -100.144 Dist. restrs. and SS energy: 8.177 (S_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: 470 Temperature: 1.150000 Total energy: -1095.829349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.829349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.773042 (E_RNA) where: Base-Base interactions energy: -755.100 where: short stacking energy: -334.163 Base-Backbone interact. energy: -0.477 local terms energy: -345.196358 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -103.374 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1057.145657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.145657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.758072 (E_RNA) where: Base-Base interactions energy: -711.914 where: short stacking energy: -331.973 Base-Backbone interact. energy: 0.911 local terms energy: -351.755646 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -64.528 flat angles C4'-P-C4' energy: -81.191 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -101.567 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -990.101737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.101737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.667095 (E_RNA) where: Base-Base interactions energy: -675.499 where: short stacking energy: -297.022 Base-Backbone interact. energy: 0.110 local terms energy: -316.278685 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -71.833 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -85.196 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -905.873278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.873278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.383385 (E_RNA) where: Base-Base interactions energy: -610.360 where: short stacking energy: -261.178 Base-Backbone interact. energy: -0.948 local terms energy: -299.075340 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -67.426 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -855.527862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.527862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.421963 (E_RNA) where: Base-Base interactions energy: -588.766 where: short stacking energy: -227.211 Base-Backbone interact. energy: 1.564 local terms energy: -271.220093 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1331.527085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.527085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.077794 (E_RNA) where: Base-Base interactions energy: -907.788 where: short stacking energy: -408.835 Base-Backbone interact. energy: -0.497 local terms energy: -425.792444 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -93.373 flat angles P-C4'-P energy: -66.882 tors. eta vs tors. theta energy: -123.278 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1287.980118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.980118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.778547 (E_RNA) where: Base-Base interactions energy: -900.778 where: short stacking energy: -376.473 Base-Backbone interact. energy: 0.447 local terms energy: -396.447332 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -119.538 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1237.954792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.954792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.251623 (E_RNA) where: Base-Base interactions energy: -842.209 where: short stacking energy: -384.848 Base-Backbone interact. energy: -1.429 local terms energy: -397.613907 where: bonds (distance) C4'-P energy: -77.325 bonds (distance) P-C4' energy: -77.967 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -111.618 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1177.826687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.826687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.273025 (E_RNA) where: Base-Base interactions energy: -792.513 where: short stacking energy: -359.671 Base-Backbone interact. energy: 1.016 local terms energy: -389.775830 where: bonds (distance) C4'-P energy: -69.417 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -81.890 flat angles P-C4'-P energy: -57.640 tors. eta vs tors. theta energy: -105.366 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1163.279177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.279177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.279106 (E_RNA) where: Base-Base interactions energy: -818.363 where: short stacking energy: -355.281 Base-Backbone interact. energy: -0.496 local terms energy: -353.419395 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -75.548 flat angles P-C4'-P energy: -52.535 tors. eta vs tors. theta energy: -100.771 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: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1076.857289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.857289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.612614 (E_RNA) where: Base-Base interactions energy: -725.906 where: short stacking energy: -316.921 Base-Backbone interact. energy: -1.116 local terms energy: -351.590584 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -95.260 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1077.606907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.606907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.148948 (E_RNA) where: Base-Base interactions energy: -726.808 where: short stacking energy: -311.315 Base-Backbone interact. energy: -0.493 local terms energy: -352.847427 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -53.934 tors. eta vs tors. theta energy: -98.404 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -978.003482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.003482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.268602 (E_RNA) where: Base-Base interactions energy: -664.999 where: short stacking energy: -300.268 Base-Backbone interact. energy: 2.597 local terms energy: -317.866210 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -87.962 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -905.518591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.518591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.921060 (E_RNA) where: Base-Base interactions energy: -610.294 where: short stacking energy: -254.306 Base-Backbone interact. energy: -0.893 local terms energy: -299.734219 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -67.790 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -872.207188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.207188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.027487 (E_RNA) where: Base-Base interactions energy: -590.114 where: short stacking energy: -260.603 Base-Backbone interact. energy: -0.534 local terms energy: -283.379623 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1332.141751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.141751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.118563 (E_RNA) where: Base-Base interactions energy: -908.741 where: short stacking energy: -408.466 Base-Backbone interact. energy: 1.305 local terms energy: -427.682342 where: bonds (distance) C4'-P energy: -80.228 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -66.183 tors. eta vs tors. theta energy: -125.391 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1273.472026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.472026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.435572 (E_RNA) where: Base-Base interactions energy: -891.307 where: short stacking energy: -374.735 Base-Backbone interact. energy: 0.137 local terms energy: -392.265944 where: bonds (distance) C4'-P energy: -70.152 bonds (distance) P-C4' energy: -72.471 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -108.609 Dist. restrs. and SS energy: 9.964 (S_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: 472 Temperature: 1.000000 Total energy: -1218.990754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.990754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.698005 (E_RNA) where: Base-Base interactions energy: -818.989 where: short stacking energy: -375.126 Base-Backbone interact. energy: -0.676 local terms energy: -403.032586 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -91.999 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -124.109 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1202.883054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.883054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.919908 (E_RNA) where: Base-Base interactions energy: -840.226 where: short stacking energy: -347.082 Base-Backbone interact. energy: -1.004 local terms energy: -365.690084 where: bonds (distance) C4'-P energy: -64.926 bonds (distance) P-C4' energy: -71.122 flat angles C4'-P-C4' energy: -77.601 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -101.344 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1180.681324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.681324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.809791 (E_RNA) where: Base-Base interactions energy: -838.615 where: short stacking energy: -359.463 Base-Backbone interact. energy: -1.302 local terms energy: -351.892642 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -108.477 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1075.219149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.219149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.420256 (E_RNA) where: Base-Base interactions energy: -715.838 where: short stacking energy: -318.552 Base-Backbone interact. energy: -1.913 local terms energy: -358.669041 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -96.423 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1047.296264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.296264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.767940 (E_RNA) where: Base-Base interactions energy: -708.559 where: short stacking energy: -314.591 Base-Backbone interact. energy: 4.088 local terms energy: -348.297528 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -97.072 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1009.567933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.567933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.290947 (E_RNA) where: Base-Base interactions energy: -692.406 where: short stacking energy: -277.046 Base-Backbone interact. energy: -0.216 local terms energy: -317.669095 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -80.712 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -903.656853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.656853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.662646 (E_RNA) where: Base-Base interactions energy: -614.367 where: short stacking energy: -260.174 Base-Backbone interact. energy: -1.079 local terms energy: -293.216215 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -890.078627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.078627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.866701 (E_RNA) where: Base-Base interactions energy: -615.989 where: short stacking energy: -246.657 Base-Backbone interact. energy: -0.980 local terms energy: -275.896885 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1330.528567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.528567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.439829 (E_RNA) where: Base-Base interactions energy: -920.911 where: short stacking energy: -394.643 Base-Backbone interact. energy: -0.710 local terms energy: -412.818279 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -79.404 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -54.934 tors. eta vs tors. theta energy: -124.651 Dist. restrs. and SS energy: 3.911 (S_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: 473 Temperature: 0.950000 Total energy: -1268.500939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.500939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.296604 (E_RNA) where: Base-Base interactions energy: -897.920 where: short stacking energy: -361.875 Base-Backbone interact. energy: 2.023 local terms energy: -382.399068 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -70.622 flat angles C4'-P-C4' energy: -83.196 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -105.539 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1219.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.290542 (E_RNA) where: Base-Base interactions energy: -815.542 where: short stacking energy: -361.133 Base-Backbone interact. energy: -2.758 local terms energy: -404.990654 where: bonds (distance) C4'-P energy: -69.773 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -87.272 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -123.323 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1189.552743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.552743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.152211 (E_RNA) where: Base-Base interactions energy: -818.956 where: short stacking energy: -355.582 Base-Backbone interact. energy: -2.385 local terms energy: -375.811756 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -76.944 flat angles P-C4'-P energy: -63.668 tors. eta vs tors. theta energy: -101.521 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1175.044372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.044372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.863629 (E_RNA) where: Base-Base interactions energy: -804.239 where: short stacking energy: -338.111 Base-Backbone interact. energy: -2.361 local terms energy: -372.264322 where: bonds (distance) C4'-P energy: -67.349 bonds (distance) P-C4' energy: -70.796 flat angles C4'-P-C4' energy: -82.675 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -101.788 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1073.071637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.071637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.627031 (E_RNA) where: Base-Base interactions energy: -722.124 where: short stacking energy: -308.333 Base-Backbone interact. energy: 0.960 local terms energy: -355.462947 where: bonds (distance) C4'-P energy: -71.852 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -95.046 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1065.355782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.355782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.545115 (E_RNA) where: Base-Base interactions energy: -701.955 where: short stacking energy: -304.320 Base-Backbone interact. energy: -0.910 local terms energy: -363.680987 where: bonds (distance) C4'-P energy: -73.828 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -71.619 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -97.389 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -977.737679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.737679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.036177 (E_RNA) where: Base-Base interactions energy: -638.913 where: short stacking energy: -277.891 Base-Backbone interact. energy: -1.078 local terms energy: -343.045099 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -79.625 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -86.714 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -926.566323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.566323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.501100 (E_RNA) where: Base-Base interactions energy: -616.439 where: short stacking energy: -247.199 Base-Backbone interact. energy: 1.120 local terms energy: -312.181902 where: bonds (distance) C4'-P energy: -64.150 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -884.885881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.885881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.332668 (E_RNA) where: Base-Base interactions energy: -606.299 where: short stacking energy: -242.761 Base-Backbone interact. energy: -0.689 local terms energy: -279.344622 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -64.164 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1325.072312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.072312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.355826 (E_RNA) where: Base-Base interactions energy: -906.378 where: short stacking energy: -398.445 Base-Backbone interact. energy: -0.499 local terms energy: -426.479656 where: bonds (distance) C4'-P energy: -81.970 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -92.822 flat angles P-C4'-P energy: -66.046 tors. eta vs tors. theta energy: -117.931 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1301.897038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.897038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.723336 (E_RNA) where: Base-Base interactions energy: -888.272 where: short stacking energy: -382.241 Base-Backbone interact. energy: -0.900 local terms energy: -416.550404 where: bonds (distance) C4'-P energy: -72.107 bonds (distance) P-C4' energy: -79.368 flat angles C4'-P-C4' energy: -87.733 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -123.762 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1207.787605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.787605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.687581 (E_RNA) where: Base-Base interactions energy: -825.724 where: short stacking energy: -373.839 Base-Backbone interact. energy: -1.487 local terms energy: -385.476097 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -69.197 flat angles C4'-P-C4' energy: -79.552 flat angles P-C4'-P energy: -53.315 tors. eta vs tors. theta energy: -115.672 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1193.730285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.730285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.592036 (E_RNA) where: Base-Base interactions energy: -826.466 where: short stacking energy: -382.694 Base-Backbone interact. energy: 0.212 local terms energy: -378.337612 where: bonds (distance) C4'-P energy: -71.668 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -81.807 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -116.774 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1147.832968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.832968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.954429 (E_RNA) where: Base-Base interactions energy: -786.968 where: short stacking energy: -327.177 Base-Backbone interact. energy: 4.311 local terms energy: -369.296998 where: bonds (distance) C4'-P energy: -68.199 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -88.363 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -101.579 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1079.137196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.137196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.130111 (E_RNA) where: Base-Base interactions energy: -727.009 where: short stacking energy: -324.200 Base-Backbone interact. energy: 0.333 local terms energy: -357.453473 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -79.490 flat angles P-C4'-P energy: -57.154 tors. eta vs tors. theta energy: -99.264 Dist. restrs. and SS energy: 4.993 (S_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: 474 Temperature: 1.200000 Total energy: -1046.655023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.655023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.655710 (E_RNA) where: Base-Base interactions energy: -713.225 where: short stacking energy: -300.361 Base-Backbone interact. energy: 2.170 local terms energy: -337.600914 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -97.698 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1007.420306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.420306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.731656 (E_RNA) where: Base-Base interactions energy: -682.507 where: short stacking energy: -298.106 Base-Backbone interact. energy: 1.771 local terms energy: -327.995566 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -95.528 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -949.973198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.973198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.056571 (E_RNA) where: Base-Base interactions energy: -645.276 where: short stacking energy: -267.850 Base-Backbone interact. energy: -0.412 local terms energy: -307.369350 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -850.411209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.411209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.846950 (E_RNA) where: Base-Base interactions energy: -568.050 where: short stacking energy: -233.262 Base-Backbone interact. energy: -2.398 local terms energy: -288.399753 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1322.572522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.572522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.099412 (E_RNA) where: Base-Base interactions energy: -911.419 where: short stacking energy: -391.626 Base-Backbone interact. energy: -1.165 local terms energy: -420.516367 where: bonds (distance) C4'-P energy: -75.165 bonds (distance) P-C4' energy: -75.751 flat angles C4'-P-C4' energy: -92.160 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -120.784 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1305.130604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.130604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.835126 (E_RNA) where: Base-Base interactions energy: -902.098 where: short stacking energy: -402.549 Base-Backbone interact. energy: -1.885 local terms energy: -405.851582 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -76.729 flat angles C4'-P-C4' energy: -83.992 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -123.910 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1218.547510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.547510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.560526 (E_RNA) where: Base-Base interactions energy: -825.939 where: short stacking energy: -374.190 Base-Backbone interact. energy: -1.036 local terms energy: -396.585734 where: bonds (distance) C4'-P energy: -62.669 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -91.092 flat angles P-C4'-P energy: -56.602 tors. eta vs tors. theta energy: -117.430 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1177.814961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.814961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.026195 (E_RNA) where: Base-Base interactions energy: -807.707 where: short stacking energy: -347.025 Base-Backbone interact. energy: 4.518 local terms energy: -387.837428 where: bonds (distance) C4'-P energy: -74.172 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -72.980 flat angles P-C4'-P energy: -64.788 tors. eta vs tors. theta energy: -100.840 Dist. restrs. and SS energy: 13.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1163.749549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.749549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.673275 (E_RNA) where: Base-Base interactions energy: -804.428 where: short stacking energy: -347.068 Base-Backbone interact. energy: -0.309 local terms energy: -363.935787 where: bonds (distance) C4'-P energy: -59.976 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -112.235 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1117.285212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.285212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.000569 (E_RNA) where: Base-Base interactions energy: -765.373 where: short stacking energy: -345.652 Base-Backbone interact. energy: 1.529 local terms energy: -360.156546 where: bonds (distance) C4'-P energy: -72.911 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -76.474 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -90.452 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1047.658619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.658619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.612500 (E_RNA) where: Base-Base interactions energy: -717.158 where: short stacking energy: -327.615 Base-Backbone interact. energy: 1.576 local terms energy: -335.031153 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -107.509 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -996.440424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.440424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.152949 (E_RNA) where: Base-Base interactions energy: -698.760 where: short stacking energy: -305.273 Base-Backbone interact. energy: -0.550 local terms energy: -303.843073 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -89.509 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -941.743986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.743986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.680579 (E_RNA) where: Base-Base interactions energy: -606.387 where: short stacking energy: -257.212 Base-Backbone interact. energy: -0.786 local terms energy: -336.507785 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -74.420 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -82.665 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -907.667757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.667757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.167560 (E_RNA) where: Base-Base interactions energy: -600.588 where: short stacking energy: -242.217 Base-Backbone interact. energy: -1.660 local terms energy: -308.919277 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -69.813 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -74.565 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1287.634835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.634835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.613231 (E_RNA) where: Base-Base interactions energy: -903.526 where: short stacking energy: -388.424 Base-Backbone interact. energy: 2.971 local terms energy: -395.057629 where: bonds (distance) C4'-P energy: -76.069 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -82.382 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -111.242 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1265.301017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.301017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.462709 (E_RNA) where: Base-Base interactions energy: -870.366 where: short stacking energy: -366.497 Base-Backbone interact. energy: -0.435 local terms energy: -398.661193 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -78.197 flat angles C4'-P-C4' energy: -82.082 flat angles P-C4'-P energy: -64.839 tors. eta vs tors. theta energy: -109.466 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1220.308503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.308503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.104359 (E_RNA) where: Base-Base interactions energy: -806.019 where: short stacking energy: -359.361 Base-Backbone interact. energy: -0.344 local terms energy: -417.740975 where: bonds (distance) C4'-P energy: -72.236 bonds (distance) P-C4' energy: -76.659 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -66.448 tors. eta vs tors. theta energy: -120.489 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1179.097016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.097016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.340515 (E_RNA) where: Base-Base interactions energy: -810.931 where: short stacking energy: -347.342 Base-Backbone interact. energy: -1.101 local terms energy: -374.309139 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -78.651 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -97.960 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1180.633692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.633692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.041676 (E_RNA) where: Base-Base interactions energy: -809.857 where: short stacking energy: -350.204 Base-Backbone interact. energy: 0.363 local terms energy: -374.547071 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -80.047 flat angles C4'-P-C4' energy: -76.636 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -104.286 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1111.643915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.643915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.256563 (E_RNA) where: Base-Base interactions energy: -765.396 where: short stacking energy: -339.856 Base-Backbone interact. energy: -1.519 local terms energy: -348.341581 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -75.775 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -96.102 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1023.405744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.405744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.072233 (E_RNA) where: Base-Base interactions energy: -702.447 where: short stacking energy: -298.382 Base-Backbone interact. energy: -1.282 local terms energy: -327.343740 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -72.584 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -86.127 Dist. restrs. and SS energy: 7.666 (S_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: 476 Temperature: 1.250000 Total energy: -1014.517029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.517029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.255146 (E_RNA) where: Base-Base interactions energy: -715.555 where: short stacking energy: -293.113 Base-Backbone interact. energy: -1.760 local terms energy: -298.940250 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -95.475 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -928.758814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.758814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.993770 (E_RNA) where: Base-Base interactions energy: -610.996 where: short stacking energy: -260.105 Base-Backbone interact. energy: -0.481 local terms energy: -319.516178 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -887.528877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.528877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.745653 (E_RNA) where: Base-Base interactions energy: -602.783 where: short stacking energy: -261.943 Base-Backbone interact. energy: -1.600 local terms energy: -286.363166 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1303.063074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.063074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.735397 (E_RNA) where: Base-Base interactions energy: -904.075 where: short stacking energy: -370.987 Base-Backbone interact. energy: 0.010 local terms energy: -405.670741 where: bonds (distance) C4'-P energy: -76.299 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -85.392 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1293.542071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.542071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.729287 (E_RNA) where: Base-Base interactions energy: -867.228 where: short stacking energy: -372.086 Base-Backbone interact. energy: -0.919 local terms energy: -429.581673 where: bonds (distance) C4'-P energy: -82.106 bonds (distance) P-C4' energy: -71.971 flat angles C4'-P-C4' energy: -83.066 flat angles P-C4'-P energy: -68.871 tors. eta vs tors. theta energy: -123.567 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1212.890130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.890130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.483206 (E_RNA) where: Base-Base interactions energy: -829.159 where: short stacking energy: -382.607 Base-Backbone interact. energy: 1.146 local terms energy: -388.470098 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -69.953 flat angles C4'-P-C4' energy: -87.829 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -111.219 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1188.957688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.957688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.338889 (E_RNA) where: Base-Base interactions energy: -816.062 where: short stacking energy: -363.904 Base-Backbone interact. energy: -0.712 local terms energy: -382.564784 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -71.280 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -102.334 Dist. restrs. and SS energy: 10.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1152.258346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.258346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.398091 (E_RNA) where: Base-Base interactions energy: -809.680 where: short stacking energy: -357.769 Base-Backbone interact. energy: -2.783 local terms energy: -351.935472 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -73.607 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -100.736 Dist. restrs. and SS energy: 12.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1102.716745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.716745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.077331 (E_RNA) where: Base-Base interactions energy: -741.840 where: short stacking energy: -326.305 Base-Backbone interact. energy: -1.871 local terms energy: -363.366740 where: bonds (distance) C4'-P energy: -66.498 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -84.223 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -100.676 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1042.973291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.973291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.746588 (E_RNA) where: Base-Base interactions energy: -683.365 where: short stacking energy: -305.195 Base-Backbone interact. energy: -0.472 local terms energy: -363.908905 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -61.401 tors. eta vs tors. theta energy: -88.454 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -956.412569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.412569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.167150 (E_RNA) where: Base-Base interactions energy: -625.135 where: short stacking energy: -278.014 Base-Backbone interact. energy: 0.055 local terms energy: -334.087268 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -68.030 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -84.923 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -908.380210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.593229 (E_RNA) where: Base-Base interactions energy: -649.527 where: short stacking energy: -274.706 Base-Backbone interact. energy: -2.079 local terms energy: -261.987331 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -76.520 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -927.062657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.062657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.232587 (E_RNA) where: Base-Base interactions energy: -604.010 where: short stacking energy: -272.079 Base-Backbone interact. energy: -0.690 local terms energy: -325.532955 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -86.023 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1297.462335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.462335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.419376 (E_RNA) where: Base-Base interactions energy: -885.423 where: short stacking energy: -364.590 Base-Backbone interact. energy: -1.151 local terms energy: -420.844594 where: bonds (distance) C4'-P energy: -73.483 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -65.452 tors. eta vs tors. theta energy: -123.317 Dist. restrs. and SS energy: 9.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1321.636106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.636106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.637994 (E_RNA) where: Base-Base interactions energy: -906.372 where: short stacking energy: -392.626 Base-Backbone interact. energy: -0.232 local terms energy: -420.034740 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -57.301 tors. eta vs tors. theta energy: -124.146 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1192.130750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.130750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.039671 (E_RNA) where: Base-Base interactions energy: -809.742 where: short stacking energy: -367.716 Base-Backbone interact. energy: -0.784 local terms energy: -387.513225 where: bonds (distance) C4'-P energy: -61.616 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -82.277 flat angles P-C4'-P energy: -61.571 tors. eta vs tors. theta energy: -112.104 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1187.624298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.624298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.261845 (E_RNA) where: Base-Base interactions energy: -825.703 where: short stacking energy: -366.882 Base-Backbone interact. energy: -1.149 local terms energy: -364.409458 where: bonds (distance) C4'-P energy: -63.921 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -81.104 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -103.952 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1181.985732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.985732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.614302 (E_RNA) where: Base-Base interactions energy: -817.612 where: short stacking energy: -360.135 Base-Backbone interact. energy: -0.626 local terms energy: -369.376635 where: bonds (distance) C4'-P energy: -77.059 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -77.586 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -112.207 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1106.899795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.899795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.955747 (E_RNA) where: Base-Base interactions energy: -762.215 where: short stacking energy: -339.308 Base-Backbone interact. energy: -0.190 local terms energy: -349.550722 where: bonds (distance) C4'-P energy: -75.406 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -78.572 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -93.267 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1025.649347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.992499 (E_RNA) where: Base-Base interactions energy: -705.335 where: short stacking energy: -311.204 Base-Backbone interact. energy: -0.177 local terms energy: -325.481281 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -71.402 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -88.167 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -972.996237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.996237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.977740 (E_RNA) where: Base-Base interactions energy: -639.627 where: short stacking energy: -275.372 Base-Backbone interact. energy: 1.185 local terms energy: -336.535972 where: bonds (distance) C4'-P energy: -70.330 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -77.195 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -76.687 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -957.061975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.061975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.892490 (E_RNA) where: Base-Base interactions energy: -632.111 where: short stacking energy: -266.004 Base-Backbone interact. energy: 2.994 local terms energy: -331.775595 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -72.736 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -912.145000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.145000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.602878 (E_RNA) where: Base-Base interactions energy: -615.586 where: short stacking energy: -259.995 Base-Backbone interact. energy: -1.257 local terms energy: -299.759706 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1294.879253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.879253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.739202 (E_RNA) where: Base-Base interactions energy: -898.157 where: short stacking energy: -406.393 Base-Backbone interact. energy: -1.457 local terms energy: -401.125600 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -75.083 flat angles C4'-P-C4' energy: -78.114 flat angles P-C4'-P energy: -67.362 tors. eta vs tors. theta energy: -120.640 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1271.751138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.751138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.996142 (E_RNA) where: Base-Base interactions energy: -885.042 where: short stacking energy: -375.309 Base-Backbone interact. energy: -0.949 local terms energy: -390.004682 where: bonds (distance) C4'-P energy: -71.272 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -81.708 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -116.013 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1170.088722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.088722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.067345 (E_RNA) where: Base-Base interactions energy: -820.996 where: short stacking energy: -337.209 Base-Backbone interact. energy: -0.431 local terms energy: -354.640035 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -75.566 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -98.489 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1203.102341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.102341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.052847 (E_RNA) where: Base-Base interactions energy: -829.652 where: short stacking energy: -348.800 Base-Backbone interact. energy: -3.588 local terms energy: -373.812542 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -79.421 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -104.975 Dist. restrs. and SS energy: 3.951 (S_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: 479 Temperature: 1.100000 Total energy: -1151.078225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.078225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.895590 (E_RNA) where: Base-Base interactions energy: -775.654 where: short stacking energy: -327.086 Base-Backbone interact. energy: 1.935 local terms energy: -382.177159 where: bonds (distance) C4'-P energy: -69.923 bonds (distance) P-C4' energy: -77.949 flat angles C4'-P-C4' energy: -78.415 flat angles P-C4'-P energy: -54.727 tors. eta vs tors. theta energy: -101.163 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1050.714844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.714844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.689646 (E_RNA) where: Base-Base interactions energy: -716.333 where: short stacking energy: -304.372 Base-Backbone interact. energy: -1.161 local terms energy: -338.195698 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -79.786 flat angles P-C4'-P energy: -53.260 tors. eta vs tors. theta energy: -100.560 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1016.205664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.205664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.359296 (E_RNA) where: Base-Base interactions energy: -673.495 where: short stacking energy: -306.022 Base-Backbone interact. energy: -0.705 local terms energy: -344.159979 where: bonds (distance) C4'-P energy: -78.910 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -94.921 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1000.151658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.151658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.358270 (E_RNA) where: Base-Base interactions energy: -677.638 where: short stacking energy: -295.456 Base-Backbone interact. energy: -0.398 local terms energy: -328.322007 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -81.857 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -927.688094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.688094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.676055 (E_RNA) where: Base-Base interactions energy: -609.910 where: short stacking energy: -254.546 Base-Backbone interact. energy: -0.469 local terms energy: -319.297184 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -74.935 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -80.248 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -845.801144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.801144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.169675 (E_RNA) where: Base-Base interactions energy: -574.518 where: short stacking energy: -229.367 Base-Backbone interact. energy: -0.560 local terms energy: -278.091542 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1322.505885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.505885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.800766 (E_RNA) where: Base-Base interactions energy: -907.041 where: short stacking energy: -404.515 Base-Backbone interact. energy: 0.196 local terms energy: -424.955644 where: bonds (distance) C4'-P energy: -74.324 bonds (distance) P-C4' energy: -80.253 flat angles C4'-P-C4' energy: -93.020 flat angles P-C4'-P energy: -59.482 tors. eta vs tors. theta energy: -117.877 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1259.801557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.801557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.172271 (E_RNA) where: Base-Base interactions energy: -858.656 where: short stacking energy: -378.973 Base-Backbone interact. energy: 1.663 local terms energy: -408.179852 where: bonds (distance) C4'-P energy: -78.821 bonds (distance) P-C4' energy: -71.866 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -111.873 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1235.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.828093 (E_RNA) where: Base-Base interactions energy: -859.615 where: short stacking energy: -358.721 Base-Backbone interact. energy: -1.060 local terms energy: -378.152499 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -81.337 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -115.185 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1160.763625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.763625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.784963 (E_RNA) where: Base-Base interactions energy: -834.685 where: short stacking energy: -341.584 Base-Backbone interact. energy: 1.688 local terms energy: -335.788299 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -78.005 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -94.133 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1136.581616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.581616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.679071 (E_RNA) where: Base-Base interactions energy: -784.273 where: short stacking energy: -330.506 Base-Backbone interact. energy: 1.895 local terms energy: -358.301618 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -83.034 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -103.452 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1082.434744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.434744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.500506 (E_RNA) where: Base-Base interactions energy: -755.948 where: short stacking energy: -315.066 Base-Backbone interact. energy: -0.821 local terms energy: -337.731377 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 12.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1028.593640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.593640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.142313 (E_RNA) where: Base-Base interactions energy: -683.803 where: short stacking energy: -304.604 Base-Backbone interact. energy: -1.286 local terms energy: -347.052827 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -82.736 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -90.556 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -993.257031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.257031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.148815 (E_RNA) where: Base-Base interactions energy: -669.029 where: short stacking energy: -304.395 Base-Backbone interact. energy: -0.466 local terms energy: -326.653947 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -72.411 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -52.963 tors. eta vs tors. theta energy: -84.336 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -906.045370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.045370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.948821 (E_RNA) where: Base-Base interactions energy: -620.744 where: short stacking energy: -262.391 Base-Backbone interact. energy: -0.816 local terms energy: -286.389465 where: bonds (distance) C4'-P energy: -68.406 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -79.935 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -887.258329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.258329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.165550 (E_RNA) where: Base-Base interactions energy: -599.170 where: short stacking energy: -256.013 Base-Backbone interact. energy: -1.563 local terms energy: -292.432638 where: bonds (distance) C4'-P energy: -65.610 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -65.940 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1312.375824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.375824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.686831 (E_RNA) where: Base-Base interactions energy: -897.160 where: short stacking energy: -375.012 Base-Backbone interact. energy: -0.183 local terms energy: -423.344171 where: bonds (distance) C4'-P energy: -74.227 bonds (distance) P-C4' energy: -85.129 flat angles C4'-P-C4' energy: -88.129 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -119.349 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1270.083781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.083781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.460447 (E_RNA) where: Base-Base interactions energy: -885.843 where: short stacking energy: -361.423 Base-Backbone interact. energy: -0.999 local terms energy: -386.618899 where: bonds (distance) C4'-P energy: -77.252 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -82.068 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -110.242 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1246.766428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.766428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.932961 (E_RNA) where: Base-Base interactions energy: -868.561 where: short stacking energy: -369.146 Base-Backbone interact. energy: 1.322 local terms energy: -381.693637 where: bonds (distance) C4'-P energy: -73.906 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -107.399 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1167.225923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.225923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.567474 (E_RNA) where: Base-Base interactions energy: -795.049 where: short stacking energy: -342.243 Base-Backbone interact. energy: -0.276 local terms energy: -381.241745 where: bonds (distance) C4'-P energy: -68.518 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -79.855 flat angles P-C4'-P energy: -63.032 tors. eta vs tors. theta energy: -104.017 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1147.001733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.001733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.415461 (E_RNA) where: Base-Base interactions energy: -802.252 where: short stacking energy: -351.836 Base-Backbone interact. energy: -1.078 local terms energy: -349.085739 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -52.523 tors. eta vs tors. theta energy: -103.249 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1082.437569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.437569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.394644 (E_RNA) where: Base-Base interactions energy: -729.169 where: short stacking energy: -321.085 Base-Backbone interact. energy: -0.896 local terms energy: -356.329102 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -50.574 tors. eta vs tors. theta energy: -93.940 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1033.726176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.726176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.317492 (E_RNA) where: Base-Base interactions energy: -693.122 where: short stacking energy: -311.690 Base-Backbone interact. energy: -0.713 local terms energy: -342.482018 where: bonds (distance) C4'-P energy: -62.768 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -75.460 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -96.962 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -942.514555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.514555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.285018 (E_RNA) where: Base-Base interactions energy: -635.435 where: short stacking energy: -260.370 Base-Backbone interact. energy: -0.619 local terms energy: -309.230846 where: bonds (distance) C4'-P energy: -63.736 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -936.078905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.078905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.869691 (E_RNA) where: Base-Base interactions energy: -616.418 where: short stacking energy: -272.970 Base-Backbone interact. energy: -0.896 local terms energy: -323.555317 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -71.250 flat angles C4'-P-C4' energy: -78.999 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -78.301 Dist. restrs. and SS energy: 4.791 (S_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: 481 Temperature: 1.350000 Total energy: -867.080746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.080746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.569673 (E_RNA) where: Base-Base interactions energy: -601.055 where: short stacking energy: -243.582 Base-Backbone interact. energy: 5.347 local terms energy: -272.861043 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1322.672437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.672437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.175509 (E_RNA) where: Base-Base interactions energy: -904.521 where: short stacking energy: -390.657 Base-Backbone interact. energy: 0.337 local terms energy: -426.991336 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -77.981 flat angles C4'-P-C4' energy: -88.647 flat angles P-C4'-P energy: -69.011 tors. eta vs tors. theta energy: -124.158 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1280.558366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.558366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.406148 (E_RNA) where: Base-Base interactions energy: -882.841 where: short stacking energy: -370.378 Base-Backbone interact. energy: -0.703 local terms energy: -401.862773 where: bonds (distance) C4'-P energy: -72.621 bonds (distance) P-C4' energy: -75.532 flat angles C4'-P-C4' energy: -81.740 flat angles P-C4'-P energy: -59.841 tors. eta vs tors. theta energy: -112.128 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1247.236562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.236562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.445371 (E_RNA) where: Base-Base interactions energy: -877.542 where: short stacking energy: -375.541 Base-Backbone interact. energy: -0.912 local terms energy: -372.991369 where: bonds (distance) C4'-P energy: -76.680 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -84.323 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -108.896 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1160.138219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.138219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.400836 (E_RNA) where: Base-Base interactions energy: -806.807 where: short stacking energy: -335.172 Base-Backbone interact. energy: -0.930 local terms energy: -362.663329 where: bonds (distance) C4'-P energy: -75.998 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -96.963 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1149.504814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.504814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.052523 (E_RNA) where: Base-Base interactions energy: -792.475 where: short stacking energy: -343.980 Base-Backbone interact. energy: -0.971 local terms energy: -364.605944 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -67.052 flat angles C4'-P-C4' energy: -81.451 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -107.171 Dist. restrs. and SS energy: 8.548 (S_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: 482 Temperature: 1.150000 Total energy: -1085.059139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.059139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.957029 (E_RNA) where: Base-Base interactions energy: -734.141 where: short stacking energy: -317.402 Base-Backbone interact. energy: -0.430 local terms energy: -353.385739 where: bonds (distance) C4'-P energy: -59.088 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -84.623 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -93.402 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1012.717771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.717771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.929021 (E_RNA) where: Base-Base interactions energy: -680.408 where: short stacking energy: -293.545 Base-Backbone interact. energy: -1.015 local terms energy: -333.506615 where: bonds (distance) C4'-P energy: -69.389 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -78.090 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -88.783 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -939.292908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.292908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.767238 (E_RNA) where: Base-Base interactions energy: -634.759 where: short stacking energy: -291.786 Base-Backbone interact. energy: 2.140 local terms energy: -309.148286 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -83.736 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -945.074947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.074947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.058444 (E_RNA) where: Base-Base interactions energy: -629.124 where: short stacking energy: -267.256 Base-Backbone interact. energy: 0.577 local terms energy: -321.512145 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -82.844 Dist. restrs. and SS energy: 4.983 (S_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: 482 Temperature: 1.350000 Total energy: -878.422683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.422683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.833542 (E_RNA) where: Base-Base interactions energy: -598.132 where: short stacking energy: -257.063 Base-Backbone interact. energy: -1.815 local terms energy: -287.886141 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -70.218 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1323.476194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.476194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.372027 (E_RNA) where: Base-Base interactions energy: -905.228 where: short stacking energy: -397.771 Base-Backbone interact. energy: -0.120 local terms energy: -429.023479 where: bonds (distance) C4'-P energy: -79.762 bonds (distance) P-C4' energy: -73.910 flat angles C4'-P-C4' energy: -91.997 flat angles P-C4'-P energy: -63.112 tors. eta vs tors. theta energy: -120.242 Dist. restrs. and SS energy: 10.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1278.453053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.453053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.920899 (E_RNA) where: Base-Base interactions energy: -885.611 where: short stacking energy: -385.930 Base-Backbone interact. energy: -1.448 local terms energy: -394.861974 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -85.025 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -111.207 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1268.295178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.295178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.249957 (E_RNA) where: Base-Base interactions energy: -884.338 where: short stacking energy: -372.152 Base-Backbone interact. energy: 0.096 local terms energy: -388.008564 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -76.660 flat angles C4'-P-C4' energy: -81.307 flat angles P-C4'-P energy: -62.814 tors. eta vs tors. theta energy: -104.469 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1189.895353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.895353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.469552 (E_RNA) where: Base-Base interactions energy: -820.333 where: short stacking energy: -349.676 Base-Backbone interact. energy: -2.026 local terms energy: -378.110447 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -71.288 flat angles C4'-P-C4' energy: -74.073 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -109.366 Dist. restrs. and SS energy: 10.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1172.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.280629 (E_RNA) where: Base-Base interactions energy: -805.742 where: short stacking energy: -366.957 Base-Backbone interact. energy: -0.695 local terms energy: -370.843988 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -86.129 flat angles P-C4'-P energy: -59.085 tors. eta vs tors. theta energy: -109.644 Dist. restrs. and SS energy: 4.609 (S_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: 483 Temperature: 1.150000 Total energy: -1102.542847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.542847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.204137 (E_RNA) where: Base-Base interactions energy: -759.404 where: short stacking energy: -307.575 Base-Backbone interact. energy: -0.566 local terms energy: -345.234710 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -91.840 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1043.674736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.674736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.311838 (E_RNA) where: Base-Base interactions energy: -699.628 where: short stacking energy: -327.397 Base-Backbone interact. energy: 1.393 local terms energy: -348.077317 where: bonds (distance) C4'-P energy: -62.460 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -108.856 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -949.206949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.206949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.187952 (E_RNA) where: Base-Base interactions energy: -629.388 where: short stacking energy: -263.435 Base-Backbone interact. energy: 0.442 local terms energy: -325.242267 where: bonds (distance) C4'-P energy: -60.595 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -54.270 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -904.353816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.353816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.423017 (E_RNA) where: Base-Base interactions energy: -618.067 where: short stacking energy: -248.514 Base-Backbone interact. energy: -1.253 local terms energy: -290.103581 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 5.069 (S_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: 483 Temperature: 1.350000 Total energy: -831.847780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.847780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.769056 (E_RNA) where: Base-Base interactions energy: -567.364 where: short stacking energy: -242.582 Base-Backbone interact. energy: -1.391 local terms energy: -270.013885 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -67.360 flat angles C4'-P-C4' energy: -69.781 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1311.573055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.573055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.572293 (E_RNA) where: Base-Base interactions energy: -888.338 where: short stacking energy: -391.450 Base-Backbone interact. energy: -1.090 local terms energy: -428.144346 where: bonds (distance) C4'-P energy: -73.487 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -90.690 flat angles P-C4'-P energy: -69.350 tors. eta vs tors. theta energy: -117.477 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1290.589498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.589498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.907285 (E_RNA) where: Base-Base interactions energy: -897.432 where: short stacking energy: -383.400 Base-Backbone interact. energy: -1.487 local terms energy: -394.988348 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -85.851 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -115.341 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1264.324349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.324349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.400540 (E_RNA) where: Base-Base interactions energy: -872.785 where: short stacking energy: -365.522 Base-Backbone interact. energy: -0.566 local terms energy: -395.049071 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -86.982 flat angles P-C4'-P energy: -62.621 tors. eta vs tors. theta energy: -112.208 Dist. restrs. and SS energy: 4.076 (S_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: 484 Temperature: 1.050000 Total energy: -1194.991988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.991988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.112221 (E_RNA) where: Base-Base interactions energy: -818.536 where: short stacking energy: -347.367 Base-Backbone interact. energy: -1.084 local terms energy: -383.491643 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -67.848 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -63.764 tors. eta vs tors. theta energy: -110.980 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1181.201102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.201102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.655800 (E_RNA) where: Base-Base interactions energy: -832.759 where: short stacking energy: -361.782 Base-Backbone interact. energy: -0.159 local terms energy: -353.738466 where: bonds (distance) C4'-P energy: -64.944 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -102.805 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1082.332955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.332955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.615277 (E_RNA) where: Base-Base interactions energy: -732.562 where: short stacking energy: -322.808 Base-Backbone interact. energy: 3.575 local terms energy: -356.628133 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -74.010 flat angles P-C4'-P energy: -54.261 tors. eta vs tors. theta energy: -97.686 Dist. restrs. and SS energy: 3.282 (S_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: 484 Temperature: 1.200000 Total energy: -1022.627653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.627653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.949344 (E_RNA) where: Base-Base interactions energy: -704.410 where: short stacking energy: -299.636 Base-Backbone interact. energy: 0.053 local terms energy: -319.592427 where: bonds (distance) C4'-P energy: -66.990 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -68.814 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -88.505 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -974.058815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.058815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.444276 (E_RNA) where: Base-Base interactions energy: -642.670 where: short stacking energy: -279.527 Base-Backbone interact. energy: -1.280 local terms energy: -332.493792 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -902.290529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.290529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.842149 (E_RNA) where: Base-Base interactions energy: -617.260 where: short stacking energy: -248.268 Base-Backbone interact. energy: -1.954 local terms energy: -286.627947 where: bonds (distance) C4'-P energy: -59.224 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -73.847 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -856.390410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.390410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.342435 (E_RNA) where: Base-Base interactions energy: -580.337 where: short stacking energy: -238.919 Base-Backbone interact. energy: 0.064 local terms energy: -281.068516 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1305.862766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.862766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.043873 (E_RNA) where: Base-Base interactions energy: -896.571 where: short stacking energy: -384.416 Base-Backbone interact. energy: -0.740 local terms energy: -414.732945 where: bonds (distance) C4'-P energy: -74.495 bonds (distance) P-C4' energy: -74.144 flat angles C4'-P-C4' energy: -81.542 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -120.686 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1288.824226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.824226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.550607 (E_RNA) where: Base-Base interactions energy: -899.152 where: short stacking energy: -392.259 Base-Backbone interact. energy: -1.903 local terms energy: -391.496283 where: bonds (distance) C4'-P energy: -72.509 bonds (distance) P-C4' energy: -70.188 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -114.818 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1257.976717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.976717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.819666 (E_RNA) where: Base-Base interactions energy: -865.690 where: short stacking energy: -354.720 Base-Backbone interact. energy: 2.050 local terms energy: -399.179844 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -93.521 flat angles P-C4'-P energy: -60.070 tors. eta vs tors. theta energy: -113.033 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1184.496995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.496995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.154702 (E_RNA) where: Base-Base interactions energy: -805.273 where: short stacking energy: -339.407 Base-Backbone interact. energy: -0.961 local terms energy: -383.920470 where: bonds (distance) C4'-P energy: -71.071 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -77.125 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -106.309 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1152.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.823373 (E_RNA) where: Base-Base interactions energy: -796.201 where: short stacking energy: -347.604 Base-Backbone interact. energy: -1.753 local terms energy: -358.869490 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -80.660 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -99.082 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1075.124725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.124725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.669449 (E_RNA) where: Base-Base interactions energy: -737.689 where: short stacking energy: -326.625 Base-Backbone interact. energy: -0.605 local terms energy: -342.375772 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -71.496 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -106.041 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1067.542025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.542025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.446274 (E_RNA) where: Base-Base interactions energy: -718.673 where: short stacking energy: -326.178 Base-Backbone interact. energy: -0.184 local terms energy: -351.589121 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -107.790 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -995.405232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.405232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.249687 (E_RNA) where: Base-Base interactions energy: -650.094 where: short stacking energy: -293.428 Base-Backbone interact. energy: 0.887 local terms energy: -348.042692 where: bonds (distance) C4'-P energy: -68.770 bonds (distance) P-C4' energy: -72.267 flat angles C4'-P-C4' energy: -80.869 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -941.865125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.865125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.902783 (E_RNA) where: Base-Base interactions energy: -629.527 where: short stacking energy: -266.099 Base-Backbone interact. energy: 0.144 local terms energy: -314.519885 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -78.571 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -889.401669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.401669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.613294 (E_RNA) where: Base-Base interactions energy: -604.828 where: short stacking energy: -239.916 Base-Backbone interact. energy: -1.443 local terms energy: -289.342194 where: bonds (distance) C4'-P energy: -67.096 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -68.031 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1311.419411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.419411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.267043 (E_RNA) where: Base-Base interactions energy: -914.975 where: short stacking energy: -390.358 Base-Backbone interact. energy: -0.501 local terms energy: -406.791728 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -75.870 flat angles C4'-P-C4' energy: -84.239 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -120.851 Dist. restrs. and SS energy: 10.848 (S_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: 486 Temperature: 0.950000 Total energy: -1264.090622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.090622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.095446 (E_RNA) where: Base-Base interactions energy: -879.510 where: short stacking energy: -367.327 Base-Backbone interact. energy: -0.522 local terms energy: -387.063419 where: bonds (distance) C4'-P energy: -72.675 bonds (distance) P-C4' energy: -75.841 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -107.999 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1271.373152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.373152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.432573 (E_RNA) where: Base-Base interactions energy: -879.663 where: short stacking energy: -367.295 Base-Backbone interact. energy: -0.459 local terms energy: -396.310671 where: bonds (distance) C4'-P energy: -77.567 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -89.247 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -109.672 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1147.279425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.279425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.780521 (E_RNA) where: Base-Base interactions energy: -783.473 where: short stacking energy: -345.477 Base-Backbone interact. energy: -1.166 local terms energy: -373.141242 where: bonds (distance) C4'-P energy: -68.253 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -73.571 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -105.260 Dist. restrs. and SS energy: 10.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1127.881422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.881422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.585982 (E_RNA) where: Base-Base interactions energy: -774.862 where: short stacking energy: -330.223 Base-Backbone interact. energy: 0.356 local terms energy: -359.079821 where: bonds (distance) C4'-P energy: -73.938 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -95.870 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1085.059296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.059296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.521573 (E_RNA) where: Base-Base interactions energy: -733.982 where: short stacking energy: -310.667 Base-Backbone interact. energy: -0.847 local terms energy: -354.692290 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -71.351 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -92.983 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1001.227094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.227094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.059737 (E_RNA) where: Base-Base interactions energy: -667.513 where: short stacking energy: -274.127 Base-Backbone interact. energy: -2.378 local terms energy: -334.168752 where: bonds (distance) C4'-P energy: -70.211 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -70.752 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -88.388 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -996.488664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.488664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.857132 (E_RNA) where: Base-Base interactions energy: -673.025 where: short stacking energy: -285.020 Base-Backbone interact. energy: -1.400 local terms energy: -324.432008 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -87.451 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -947.165228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.165228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.856180 (E_RNA) where: Base-Base interactions energy: -634.952 where: short stacking energy: -256.337 Base-Backbone interact. energy: 0.578 local terms energy: -321.482387 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -68.055 flat angles C4'-P-C4' energy: -83.161 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -883.860575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.860575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.622905 (E_RNA) where: Base-Base interactions energy: -591.813 where: short stacking energy: -265.527 Base-Backbone interact. energy: -0.497 local terms energy: -294.312707 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -75.575 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1308.545887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.545887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.429363 (E_RNA) where: Base-Base interactions energy: -916.089 where: short stacking energy: -394.339 Base-Backbone interact. energy: 0.080 local terms energy: -401.420685 where: bonds (distance) C4'-P energy: -74.904 bonds (distance) P-C4' energy: -69.752 flat angles C4'-P-C4' energy: -84.290 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -113.357 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1289.156121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.156121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.408506 (E_RNA) where: Base-Base interactions energy: -883.899 where: short stacking energy: -397.505 Base-Backbone interact. energy: 0.167 local terms energy: -409.676167 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -84.960 flat angles P-C4'-P energy: -67.126 tors. eta vs tors. theta energy: -122.252 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1256.494250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.494250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.315410 (E_RNA) where: Base-Base interactions energy: -876.669 where: short stacking energy: -357.928 Base-Backbone interact. energy: -1.056 local terms energy: -382.590810 where: bonds (distance) C4'-P energy: -71.628 bonds (distance) P-C4' energy: -72.897 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -103.175 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1167.903021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.903021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.369773 (E_RNA) where: Base-Base interactions energy: -796.121 where: short stacking energy: -344.931 Base-Backbone interact. energy: -0.761 local terms energy: -373.487822 where: bonds (distance) C4'-P energy: -65.292 bonds (distance) P-C4' energy: -77.534 flat angles C4'-P-C4' energy: -80.576 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -98.466 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1133.709187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.709187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.266447 (E_RNA) where: Base-Base interactions energy: -770.284 where: short stacking energy: -329.711 Base-Backbone interact. energy: -2.499 local terms energy: -368.483529 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -73.189 flat angles C4'-P-C4' energy: -79.688 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -106.984 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1072.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.927845 (E_RNA) where: Base-Base interactions energy: -720.047 where: short stacking energy: -301.770 Base-Backbone interact. energy: -0.545 local terms energy: -354.335701 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -71.670 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -57.546 tors. eta vs tors. theta energy: -97.093 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -960.056382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.056382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.059882 (E_RNA) where: Base-Base interactions energy: -643.853 where: short stacking energy: -275.406 Base-Backbone interact. energy: -1.549 local terms energy: -316.657936 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -984.624160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.624160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.101841 (E_RNA) where: Base-Base interactions energy: -648.577 where: short stacking energy: -268.271 Base-Backbone interact. energy: -0.216 local terms energy: -337.308833 where: bonds (distance) C4'-P energy: -72.908 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -85.355 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -917.421879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.421879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.124919 (E_RNA) where: Base-Base interactions energy: -637.049 where: short stacking energy: -263.771 Base-Backbone interact. energy: 4.132 local terms energy: -287.207766 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -917.401274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.401274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.639035 (E_RNA) where: Base-Base interactions energy: -600.323 where: short stacking energy: -253.651 Base-Backbone interact. energy: -0.366 local terms energy: -319.950001 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -68.117 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1306.497840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.497840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.089948 (E_RNA) where: Base-Base interactions energy: -911.228 where: short stacking energy: -384.236 Base-Backbone interact. energy: -1.097 local terms energy: -400.765099 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -83.388 flat angles P-C4'-P energy: -62.495 tors. eta vs tors. theta energy: -118.408 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1290.681909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.681909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.563710 (E_RNA) where: Base-Base interactions energy: -904.915 where: short stacking energy: -371.408 Base-Backbone interact. energy: -0.238 local terms energy: -389.410205 where: bonds (distance) C4'-P energy: -69.021 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -85.478 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -113.944 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1288.347038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.347038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.567048 (E_RNA) where: Base-Base interactions energy: -892.538 where: short stacking energy: -384.297 Base-Backbone interact. energy: -0.251 local terms energy: -398.777694 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -87.814 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -112.546 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1182.927165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.927165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.865058 (E_RNA) where: Base-Base interactions energy: -801.205 where: short stacking energy: -363.521 Base-Backbone interact. energy: 0.079 local terms energy: -386.739145 where: bonds (distance) C4'-P energy: -73.034 bonds (distance) P-C4' energy: -73.746 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -60.027 tors. eta vs tors. theta energy: -109.707 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1118.567851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.567851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.951838 (E_RNA) where: Base-Base interactions energy: -760.122 where: short stacking energy: -338.439 Base-Backbone interact. energy: -1.038 local terms energy: -363.791552 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -71.295 flat angles P-C4'-P energy: -51.188 tors. eta vs tors. theta energy: -105.166 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1055.123409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.123409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.769845 (E_RNA) where: Base-Base interactions energy: -724.666 where: short stacking energy: -310.875 Base-Backbone interact. energy: -0.582 local terms energy: -335.521970 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -79.683 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -92.601 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1028.452390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.452390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.369975 (E_RNA) where: Base-Base interactions energy: -690.905 where: short stacking energy: -303.114 Base-Backbone interact. energy: -0.874 local terms energy: -338.591229 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -71.427 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -102.374 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -957.035797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.035797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.101940 (E_RNA) where: Base-Base interactions energy: -640.906 where: short stacking energy: -269.393 Base-Backbone interact. energy: -1.041 local terms energy: -319.154898 where: bonds (distance) C4'-P energy: -62.717 bonds (distance) P-C4' energy: -66.425 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -937.112005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.112005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.171641 (E_RNA) where: Base-Base interactions energy: -641.611 where: short stacking energy: -271.234 Base-Backbone interact. energy: -0.430 local terms energy: -297.130972 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -75.240 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -853.300780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.300780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.884544 (E_RNA) where: Base-Base interactions energy: -577.694 where: short stacking energy: -243.597 Base-Backbone interact. energy: 1.917 local terms energy: -287.107224 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -61.951 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1304.869825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.869825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.323764 (E_RNA) where: Base-Base interactions energy: -895.370 where: short stacking energy: -377.059 Base-Backbone interact. energy: -2.025 local terms energy: -414.928495 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -75.396 flat angles C4'-P-C4' energy: -83.848 flat angles P-C4'-P energy: -60.988 tors. eta vs tors. theta energy: -120.197 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1273.099860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.099860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.416453 (E_RNA) where: Base-Base interactions energy: -907.788 where: short stacking energy: -381.088 Base-Backbone interact. energy: -1.035 local terms energy: -369.593315 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -76.643 flat angles P-C4'-P energy: -60.167 tors. eta vs tors. theta energy: -107.228 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1243.947420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.947420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.519919 (E_RNA) where: Base-Base interactions energy: -850.673 where: short stacking energy: -357.526 Base-Backbone interact. energy: -1.042 local terms energy: -396.804904 where: bonds (distance) C4'-P energy: -71.468 bonds (distance) P-C4' energy: -73.175 flat angles C4'-P-C4' energy: -79.669 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -109.368 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1187.377556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.377556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.650883 (E_RNA) where: Base-Base interactions energy: -804.702 where: short stacking energy: -335.432 Base-Backbone interact. energy: -0.709 local terms energy: -387.239422 where: bonds (distance) C4'-P energy: -74.644 bonds (distance) P-C4' energy: -79.611 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -55.610 tors. eta vs tors. theta energy: -97.332 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1148.443777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.443777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.353438 (E_RNA) where: Base-Base interactions energy: -780.315 where: short stacking energy: -328.725 Base-Backbone interact. energy: 2.363 local terms energy: -381.402130 where: bonds (distance) C4'-P energy: -77.018 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -90.677 flat angles P-C4'-P energy: -62.978 tors. eta vs tors. theta energy: -98.878 Dist. restrs. and SS energy: 10.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1062.573074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.573074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.850473 (E_RNA) where: Base-Base interactions energy: -725.458 where: short stacking energy: -331.435 Base-Backbone interact. energy: 1.775 local terms energy: -341.166764 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -76.235 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -96.945 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1066.476350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.476350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.969667 (E_RNA) where: Base-Base interactions energy: -722.028 where: short stacking energy: -325.985 Base-Backbone interact. energy: -0.436 local terms energy: -353.506211 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -79.450 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -91.942 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -960.997345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.997345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.711548 (E_RNA) where: Base-Base interactions energy: -645.093 where: short stacking energy: -266.958 Base-Backbone interact. energy: -0.262 local terms energy: -317.357003 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -65.458 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -948.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.017099 (E_RNA) where: Base-Base interactions energy: -630.632 where: short stacking energy: -275.548 Base-Backbone interact. energy: -1.044 local terms energy: -317.340685 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -910.221186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.221186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.922655 (E_RNA) where: Base-Base interactions energy: -630.102 where: short stacking energy: -254.787 Base-Backbone interact. energy: -1.196 local terms energy: -284.624383 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1327.907447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.907447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.406054 (E_RNA) where: Base-Base interactions energy: -922.479 where: short stacking energy: -408.120 Base-Backbone interact. energy: 0.200 local terms energy: -412.126575 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -86.230 flat angles P-C4'-P energy: -66.128 tors. eta vs tors. theta energy: -120.921 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1291.951274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.951274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.687076 (E_RNA) where: Base-Base interactions energy: -887.593 where: short stacking energy: -379.749 Base-Backbone interact. energy: 0.848 local terms energy: -408.941956 where: bonds (distance) C4'-P energy: -76.938 bonds (distance) P-C4' energy: -65.807 flat angles C4'-P-C4' energy: -83.771 flat angles P-C4'-P energy: -66.386 tors. eta vs tors. theta energy: -116.040 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1207.271972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.271972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.387962 (E_RNA) where: Base-Base interactions energy: -831.494 where: short stacking energy: -349.825 Base-Backbone interact. energy: -1.748 local terms energy: -378.145239 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -70.995 flat angles C4'-P-C4' energy: -83.481 flat angles P-C4'-P energy: -51.309 tors. eta vs tors. theta energy: -105.529 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1199.378250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.378250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.751299 (E_RNA) where: Base-Base interactions energy: -821.615 where: short stacking energy: -354.461 Base-Backbone interact. energy: -0.085 local terms energy: -384.051628 where: bonds (distance) C4'-P energy: -70.276 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -110.162 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1066.963336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.963336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.203509 (E_RNA) where: Base-Base interactions energy: -720.703 where: short stacking energy: -311.439 Base-Backbone interact. energy: -0.015 local terms energy: -348.485538 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -71.397 flat angles C4'-P-C4' energy: -80.473 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -93.442 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1095.071946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.071946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.449718 (E_RNA) where: Base-Base interactions energy: -747.264 where: short stacking energy: -315.384 Base-Backbone interact. energy: -0.944 local terms energy: -354.241595 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -71.981 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -97.347 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1058.407448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.407448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.969139 (E_RNA) where: Base-Base interactions energy: -695.269 where: short stacking energy: -305.155 Base-Backbone interact. energy: -1.211 local terms energy: -363.489727 where: bonds (distance) C4'-P energy: -68.850 bonds (distance) P-C4' energy: -66.164 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -95.121 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1020.860599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.575591 (E_RNA) where: Base-Base interactions energy: -694.598 where: short stacking energy: -277.245 Base-Backbone interact. energy: 1.425 local terms energy: -330.402352 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -951.515400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.515400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.207990 (E_RNA) where: Base-Base interactions energy: -635.189 where: short stacking energy: -267.084 Base-Backbone interact. energy: 0.206 local terms energy: -321.225072 where: bonds (distance) C4'-P energy: -63.525 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -68.810 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -898.865700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.865700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.158920 (E_RNA) where: Base-Base interactions energy: -606.195 where: short stacking energy: -259.973 Base-Backbone interact. energy: 1.638 local terms energy: -295.602692 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -67.124 flat angles C4'-P-C4' energy: -70.115 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -68.470 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1311.140658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.140658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.895698 (E_RNA) where: Base-Base interactions energy: -907.572 where: short stacking energy: -406.745 Base-Backbone interact. energy: -0.346 local terms energy: -410.977389 where: bonds (distance) C4'-P energy: -68.836 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -95.717 flat angles P-C4'-P energy: -61.774 tors. eta vs tors. theta energy: -121.157 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1278.305515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.305515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.694563 (E_RNA) where: Base-Base interactions energy: -877.197 where: short stacking energy: -388.847 Base-Backbone interact. energy: -0.695 local terms energy: -402.802525 where: bonds (distance) C4'-P energy: -72.548 bonds (distance) P-C4' energy: -69.082 flat angles C4'-P-C4' energy: -82.819 flat angles P-C4'-P energy: -59.870 tors. eta vs tors. theta energy: -118.484 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1209.335494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.335494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.163454 (E_RNA) where: Base-Base interactions energy: -827.490 where: short stacking energy: -368.399 Base-Backbone interact. energy: -0.955 local terms energy: -384.718286 where: bonds (distance) C4'-P energy: -67.122 bonds (distance) P-C4' energy: -79.046 flat angles C4'-P-C4' energy: -78.970 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -105.142 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1222.541406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.541406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.269557 (E_RNA) where: Base-Base interactions energy: -843.272 where: short stacking energy: -337.108 Base-Backbone interact. energy: -1.071 local terms energy: -382.925740 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -60.037 tors. eta vs tors. theta energy: -111.714 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1078.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.122964 (E_RNA) where: Base-Base interactions energy: -723.121 where: short stacking energy: -315.618 Base-Backbone interact. energy: -2.017 local terms energy: -354.985590 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -102.996 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1105.703965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.703965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.700737 (E_RNA) where: Base-Base interactions energy: -755.424 where: short stacking energy: -320.770 Base-Backbone interact. energy: -0.898 local terms energy: -357.378885 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -84.518 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -100.813 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1010.954915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.954915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.217020 (E_RNA) where: Base-Base interactions energy: -686.360 where: short stacking energy: -283.659 Base-Backbone interact. energy: -0.858 local terms energy: -327.999299 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -90.223 Dist. restrs. and SS energy: 4.262 (S_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: 491 Temperature: 1.250000 Total energy: -948.386937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.386937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.740173 (E_RNA) where: Base-Base interactions energy: -637.487 where: short stacking energy: -267.635 Base-Backbone interact. energy: 3.391 local terms energy: -316.644420 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -72.363 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -81.290 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -958.564156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.564156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.572099 (E_RNA) where: Base-Base interactions energy: -656.722 where: short stacking energy: -280.371 Base-Backbone interact. energy: 2.289 local terms energy: -307.138502 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -72.443 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -901.146286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.146286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.680240 (E_RNA) where: Base-Base interactions energy: -625.043 where: short stacking energy: -252.230 Base-Backbone interact. energy: 1.523 local terms energy: -282.160069 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1333.936859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.936859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.166806 (E_RNA) where: Base-Base interactions energy: -888.037 where: short stacking energy: -390.830 Base-Backbone interact. energy: -1.777 local terms energy: -451.352085 where: bonds (distance) C4'-P energy: -88.449 bonds (distance) P-C4' energy: -81.833 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -68.514 tors. eta vs tors. theta energy: -120.365 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1291.062496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.062496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.491809 (E_RNA) where: Base-Base interactions energy: -889.233 where: short stacking energy: -383.271 Base-Backbone interact. energy: -2.269 local terms energy: -402.989188 where: bonds (distance) C4'-P energy: -74.692 bonds (distance) P-C4' energy: -71.369 flat angles C4'-P-C4' energy: -82.665 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -115.386 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1283.628630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.628630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.636123 (E_RNA) where: Base-Base interactions energy: -879.998 where: short stacking energy: -370.292 Base-Backbone interact. energy: -0.931 local terms energy: -408.707071 where: bonds (distance) C4'-P energy: -70.176 bonds (distance) P-C4' energy: -74.238 flat angles C4'-P-C4' energy: -86.244 flat angles P-C4'-P energy: -59.969 tors. eta vs tors. theta energy: -118.080 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1170.552767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.552767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.369099 (E_RNA) where: Base-Base interactions energy: -792.787 where: short stacking energy: -317.626 Base-Backbone interact. energy: -1.116 local terms energy: -379.465589 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -82.508 flat angles C4'-P-C4' energy: -69.821 flat angles P-C4'-P energy: -56.760 tors. eta vs tors. theta energy: -95.897 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1154.719025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.719025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.744968 (E_RNA) where: Base-Base interactions energy: -794.377 where: short stacking energy: -343.615 Base-Backbone interact. energy: 1.184 local terms energy: -368.551382 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -74.937 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -53.488 tors. eta vs tors. theta energy: -104.932 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1100.187229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.187229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.469172 (E_RNA) where: Base-Base interactions energy: -729.822 where: short stacking energy: -318.135 Base-Backbone interact. energy: -3.633 local terms energy: -369.014524 where: bonds (distance) C4'-P energy: -65.861 bonds (distance) P-C4' energy: -72.988 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -104.639 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1028.104726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.104726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.735526 (E_RNA) where: Base-Base interactions energy: -698.164 where: short stacking energy: -285.460 Base-Backbone interact. energy: -0.881 local terms energy: -331.690749 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -77.519 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -81.109 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -947.967679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.967679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.881639 (E_RNA) where: Base-Base interactions energy: -638.925 where: short stacking energy: -270.893 Base-Backbone interact. energy: -0.035 local terms energy: -312.920828 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -48.804 tors. eta vs tors. theta energy: -77.542 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -931.393810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.393810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.673310 (E_RNA) where: Base-Base interactions energy: -620.911 where: short stacking energy: -270.009 Base-Backbone interact. energy: -1.212 local terms energy: -315.549772 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -79.962 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -926.044815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.044815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.832971 (E_RNA) where: Base-Base interactions energy: -627.303 where: short stacking energy: -260.629 Base-Backbone interact. energy: -3.221 local terms energy: -301.308836 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1319.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.417105 (E_RNA) where: Base-Base interactions energy: -910.543 where: short stacking energy: -389.909 Base-Backbone interact. energy: -2.037 local terms energy: -414.837191 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -91.871 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -125.109 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1284.952642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.952642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.760131 (E_RNA) where: Base-Base interactions energy: -887.843 where: short stacking energy: -394.996 Base-Backbone interact. energy: 0.736 local terms energy: -401.653372 where: bonds (distance) C4'-P energy: -69.983 bonds (distance) P-C4' energy: -73.437 flat angles C4'-P-C4' energy: -81.656 flat angles P-C4'-P energy: -56.696 tors. eta vs tors. theta energy: -119.881 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1252.555808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.555808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.596101 (E_RNA) where: Base-Base interactions energy: -845.268 where: short stacking energy: -386.001 Base-Backbone interact. energy: 0.023 local terms energy: -411.350910 where: bonds (distance) C4'-P energy: -68.359 bonds (distance) P-C4' energy: -72.864 flat angles C4'-P-C4' energy: -89.986 flat angles P-C4'-P energy: -59.620 tors. eta vs tors. theta energy: -120.521 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1187.867156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.867156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.574490 (E_RNA) where: Base-Base interactions energy: -822.597 where: short stacking energy: -365.779 Base-Backbone interact. energy: -0.401 local terms energy: -369.575872 where: bonds (distance) C4'-P energy: -68.504 bonds (distance) P-C4' energy: -72.503 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -110.760 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1132.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.289299 (E_RNA) where: Base-Base interactions energy: -780.903 where: short stacking energy: -334.196 Base-Backbone interact. energy: -0.787 local terms energy: -360.599037 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -83.797 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -97.265 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1031.568004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.568004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.418271 (E_RNA) where: Base-Base interactions energy: -707.939 where: short stacking energy: -288.485 Base-Backbone interact. energy: 0.045 local terms energy: -327.523846 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1077.860690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.860690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.057718 (E_RNA) where: Base-Base interactions energy: -721.549 where: short stacking energy: -316.022 Base-Backbone interact. energy: -0.776 local terms energy: -357.732166 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -78.430 flat angles P-C4'-P energy: -52.713 tors. eta vs tors. theta energy: -100.192 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -931.272307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.272307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.570404 (E_RNA) where: Base-Base interactions energy: -622.897 where: short stacking energy: -268.804 Base-Backbone interact. energy: 0.824 local terms energy: -313.496648 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -70.089 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -940.566130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.566130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.754991 (E_RNA) where: Base-Base interactions energy: -620.742 where: short stacking energy: -267.587 Base-Backbone interact. energy: 1.999 local terms energy: -326.011869 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -69.914 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -88.387 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -919.787261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.787261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.550868 (E_RNA) where: Base-Base interactions energy: -620.369 where: short stacking energy: -259.586 Base-Backbone interact. energy: -1.085 local terms energy: -305.097081 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -70.985 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -86.333 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1329.992956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.992956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.430924 (E_RNA) where: Base-Base interactions energy: -929.735 where: short stacking energy: -392.930 Base-Backbone interact. energy: -0.809 local terms energy: -401.886704 where: bonds (distance) C4'-P energy: -73.886 bonds (distance) P-C4' energy: -78.868 flat angles C4'-P-C4' energy: -80.870 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -114.064 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1293.133495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.133495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.533784 (E_RNA) where: Base-Base interactions energy: -894.489 where: short stacking energy: -390.128 Base-Backbone interact. energy: -0.770 local terms energy: -405.274186 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -90.642 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -120.713 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1272.366127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.366127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.992141 (E_RNA) where: Base-Base interactions energy: -845.154 where: short stacking energy: -397.055 Base-Backbone interact. energy: -0.397 local terms energy: -431.441112 where: bonds (distance) C4'-P energy: -76.181 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -93.236 flat angles P-C4'-P energy: -66.552 tors. eta vs tors. theta energy: -125.318 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1162.568569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.568569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.597069 (E_RNA) where: Base-Base interactions energy: -794.344 where: short stacking energy: -343.699 Base-Backbone interact. energy: -1.256 local terms energy: -371.997367 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -72.873 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -105.505 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1121.146716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.146716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.775389 (E_RNA) where: Base-Base interactions energy: -767.540 where: short stacking energy: -324.530 Base-Backbone interact. energy: -0.139 local terms energy: -360.096388 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -106.687 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1042.127031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.127031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.005579 (E_RNA) where: Base-Base interactions energy: -719.441 where: short stacking energy: -292.816 Base-Backbone interact. energy: -1.494 local terms energy: -322.070584 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -75.031 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -977.162482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.162482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.071965 (E_RNA) where: Base-Base interactions energy: -662.699 where: short stacking energy: -285.262 Base-Backbone interact. energy: 0.311 local terms energy: -316.684332 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -72.471 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -982.602153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.602153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.965454 (E_RNA) where: Base-Base interactions energy: -657.407 where: short stacking energy: -287.770 Base-Backbone interact. energy: 1.473 local terms energy: -328.031166 where: bonds (distance) C4'-P energy: -77.342 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -69.310 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -96.995 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -915.581089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.581089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.750299 (E_RNA) where: Base-Base interactions energy: -611.296 where: short stacking energy: -260.042 Base-Backbone interact. energy: 0.828 local terms energy: -309.281899 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -74.132 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -75.589 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -898.373007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.373007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.881795 (E_RNA) where: Base-Base interactions energy: -606.942 where: short stacking energy: -246.493 Base-Backbone interact. energy: -1.113 local terms energy: -298.826776 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -66.654 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1325.414651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.414651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.199851 (E_RNA) where: Base-Base interactions energy: -911.134 where: short stacking energy: -386.965 Base-Backbone interact. energy: -0.790 local terms energy: -417.275365 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -78.619 flat angles C4'-P-C4' energy: -83.772 flat angles P-C4'-P energy: -66.548 tors. eta vs tors. theta energy: -119.628 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1271.722410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.722410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.993081 (E_RNA) where: Base-Base interactions energy: -870.422 where: short stacking energy: -397.044 Base-Backbone interact. energy: -1.171 local terms energy: -404.400116 where: bonds (distance) C4'-P energy: -70.537 bonds (distance) P-C4' energy: -77.048 flat angles C4'-P-C4' energy: -82.469 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -118.119 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1252.003437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.003437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.668369 (E_RNA) where: Base-Base interactions energy: -876.259 where: short stacking energy: -373.757 Base-Backbone interact. energy: -1.031 local terms energy: -381.378143 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -88.781 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -106.032 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1222.848940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.848940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.749559 (E_RNA) where: Base-Base interactions energy: -829.269 where: short stacking energy: -377.327 Base-Backbone interact. energy: -0.586 local terms energy: -397.895467 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -81.930 flat angles P-C4'-P energy: -63.869 tors. eta vs tors. theta energy: -115.769 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1142.549569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.549569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.597229 (E_RNA) where: Base-Base interactions energy: -791.317 where: short stacking energy: -347.601 Base-Backbone interact. energy: 3.022 local terms energy: -363.301826 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -54.666 tors. eta vs tors. theta energy: -102.676 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1030.612922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.612922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.411008 (E_RNA) where: Base-Base interactions energy: -687.219 where: short stacking energy: -284.775 Base-Backbone interact. energy: -0.915 local terms energy: -347.276811 where: bonds (distance) C4'-P energy: -76.850 bonds (distance) P-C4' energy: -69.622 flat angles C4'-P-C4' energy: -78.188 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -992.296964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.296964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.814196 (E_RNA) where: Base-Base interactions energy: -681.554 where: short stacking energy: -293.277 Base-Backbone interact. energy: 0.860 local terms energy: -313.120921 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -970.434108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.434108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.540705 (E_RNA) where: Base-Base interactions energy: -648.432 where: short stacking energy: -272.435 Base-Backbone interact. energy: -0.923 local terms energy: -324.184997 where: bonds (distance) C4'-P energy: -64.282 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -70.446 flat angles P-C4'-P energy: -51.187 tors. eta vs tors. theta energy: -84.943 Dist. restrs. and SS energy: 3.107 (S_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: 495 Temperature: 1.300000 Total energy: -919.389799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.389799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.922789 (E_RNA) where: Base-Base interactions energy: -636.678 where: short stacking energy: -254.522 Base-Backbone interact. energy: 1.294 local terms energy: -290.538521 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -67.938 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -871.039822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.039822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.390497 (E_RNA) where: Base-Base interactions energy: -592.103 where: short stacking energy: -256.601 Base-Backbone interact. energy: -0.008 local terms energy: -291.279421 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1316.622089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.622089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.639667 (E_RNA) where: Base-Base interactions energy: -901.182 where: short stacking energy: -383.718 Base-Backbone interact. energy: 0.415 local terms energy: -419.872771 where: bonds (distance) C4'-P energy: -78.847 bonds (distance) P-C4' energy: -74.415 flat angles C4'-P-C4' energy: -87.681 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -114.289 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1273.147265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.147265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.215579 (E_RNA) where: Base-Base interactions energy: -881.697 where: short stacking energy: -367.667 Base-Backbone interact. energy: -0.604 local terms energy: -393.914729 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -79.228 flat angles C4'-P-C4' energy: -77.523 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -114.587 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1258.695418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.695418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.608742 (E_RNA) where: Base-Base interactions energy: -880.715 where: short stacking energy: -388.030 Base-Backbone interact. energy: -1.726 local terms energy: -384.167664 where: bonds (distance) C4'-P energy: -68.065 bonds (distance) P-C4' energy: -65.630 flat angles C4'-P-C4' energy: -80.548 flat angles P-C4'-P energy: -56.983 tors. eta vs tors. theta energy: -112.942 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1187.525642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.525642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.900026 (E_RNA) where: Base-Base interactions energy: -811.476 where: short stacking energy: -359.796 Base-Backbone interact. energy: -0.292 local terms energy: -381.132194 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -72.570 flat angles C4'-P-C4' energy: -79.211 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -106.988 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1147.972459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.972459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.102080 (E_RNA) where: Base-Base interactions energy: -799.397 where: short stacking energy: -340.046 Base-Backbone interact. energy: -0.589 local terms energy: -356.116079 where: bonds (distance) C4'-P energy: -63.905 bonds (distance) P-C4' energy: -65.498 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -103.891 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1051.722551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.722551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.599782 (E_RNA) where: Base-Base interactions energy: -696.745 where: short stacking energy: -306.922 Base-Backbone interact. energy: 1.469 local terms energy: -360.323767 where: bonds (distance) C4'-P energy: -74.962 bonds (distance) P-C4' energy: -72.452 flat angles C4'-P-C4' energy: -75.839 flat angles P-C4'-P energy: -54.923 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1003.150783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.150783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.019164 (E_RNA) where: Base-Base interactions energy: -681.136 where: short stacking energy: -279.092 Base-Backbone interact. energy: -2.056 local terms energy: -321.826913 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -967.317183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.317183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.271800 (E_RNA) where: Base-Base interactions energy: -659.696 where: short stacking energy: -277.274 Base-Backbone interact. energy: -0.703 local terms energy: -307.872340 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -920.034807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.034807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.774175 (E_RNA) where: Base-Base interactions energy: -643.193 where: short stacking energy: -266.807 Base-Backbone interact. energy: -1.923 local terms energy: -277.658127 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -67.798 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -884.579733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.579733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.179187 (E_RNA) where: Base-Base interactions energy: -590.554 where: short stacking energy: -246.175 Base-Backbone interact. energy: 0.347 local terms energy: -296.972461 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -72.827 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -69.967 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1320.082588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.082588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.838688 (E_RNA) where: Base-Base interactions energy: -901.011 where: short stacking energy: -397.132 Base-Backbone interact. energy: -0.706 local terms energy: -422.121989 where: bonds (distance) C4'-P energy: -70.081 bonds (distance) P-C4' energy: -82.947 flat angles C4'-P-C4' energy: -92.018 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -113.809 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1272.428882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.428882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.844045 (E_RNA) where: Base-Base interactions energy: -872.289 where: short stacking energy: -380.173 Base-Backbone interact. energy: -0.212 local terms energy: -408.343594 where: bonds (distance) C4'-P energy: -76.994 bonds (distance) P-C4' energy: -78.748 flat angles C4'-P-C4' energy: -88.006 flat angles P-C4'-P energy: -54.936 tors. eta vs tors. theta energy: -109.658 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1271.683586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.683586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.247219 (E_RNA) where: Base-Base interactions energy: -870.316 where: short stacking energy: -365.762 Base-Backbone interact. energy: 1.047 local terms energy: -406.978018 where: bonds (distance) C4'-P energy: -73.087 bonds (distance) P-C4' energy: -72.871 flat angles C4'-P-C4' energy: -92.794 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -115.247 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1204.401369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.401369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.131212 (E_RNA) where: Base-Base interactions energy: -819.284 where: short stacking energy: -377.789 Base-Backbone interact. energy: -1.229 local terms energy: -388.618189 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -75.908 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -56.580 tors. eta vs tors. theta energy: -118.572 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1153.721822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.721822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.454850 (E_RNA) where: Base-Base interactions energy: -799.470 where: short stacking energy: -345.238 Base-Backbone interact. energy: -1.263 local terms energy: -364.722398 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -72.063 flat angles C4'-P-C4' energy: -82.224 flat angles P-C4'-P energy: -51.256 tors. eta vs tors. theta energy: -106.973 Dist. restrs. and SS energy: 11.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1033.768490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.768490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.290124 (E_RNA) where: Base-Base interactions energy: -703.994 where: short stacking energy: -311.856 Base-Backbone interact. energy: -0.452 local terms energy: -330.844248 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -92.611 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1020.239495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.239495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.033429 (E_RNA) where: Base-Base interactions energy: -678.632 where: short stacking energy: -280.916 Base-Backbone interact. energy: -0.996 local terms energy: -345.405564 where: bonds (distance) C4'-P energy: -65.498 bonds (distance) P-C4' energy: -79.648 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -79.542 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -966.766800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.766800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.342262 (E_RNA) where: Base-Base interactions energy: -636.017 where: short stacking energy: -278.911 Base-Backbone interact. energy: 2.084 local terms energy: -334.409053 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -83.082 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -975.912906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.912906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.895256 (E_RNA) where: Base-Base interactions energy: -641.968 where: short stacking energy: -280.805 Base-Backbone interact. energy: -0.853 local terms energy: -340.075111 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -73.907 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -85.310 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -894.008252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.008252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.862150 (E_RNA) where: Base-Base interactions energy: -582.830 where: short stacking energy: -249.399 Base-Backbone interact. energy: -0.145 local terms energy: -313.887178 where: bonds (distance) C4'-P energy: -63.896 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -66.927 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1322.932208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.932208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.852489 (E_RNA) where: Base-Base interactions energy: -902.899 where: short stacking energy: -404.525 Base-Backbone interact. energy: -0.665 local terms energy: -422.288784 where: bonds (distance) C4'-P energy: -78.368 bonds (distance) P-C4' energy: -76.942 flat angles C4'-P-C4' energy: -90.460 flat angles P-C4'-P energy: -59.346 tors. eta vs tors. theta energy: -117.173 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1287.811174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.811174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.348640 (E_RNA) where: Base-Base interactions energy: -880.082 where: short stacking energy: -375.857 Base-Backbone interact. energy: -0.980 local terms energy: -414.286342 where: bonds (distance) C4'-P energy: -74.760 bonds (distance) P-C4' energy: -77.960 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -116.882 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1275.473814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.473814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.197784 (E_RNA) where: Base-Base interactions energy: -880.118 where: short stacking energy: -371.367 Base-Backbone interact. energy: -0.675 local terms energy: -398.404299 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -70.119 flat angles C4'-P-C4' energy: -88.480 flat angles P-C4'-P energy: -59.325 tors. eta vs tors. theta energy: -114.058 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1198.280132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.280132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.891249 (E_RNA) where: Base-Base interactions energy: -823.329 where: short stacking energy: -362.031 Base-Backbone interact. energy: 1.472 local terms energy: -382.033748 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -72.710 flat angles C4'-P-C4' energy: -77.646 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -112.266 Dist. restrs. and SS energy: 5.611 (S_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: 498 Temperature: 1.100000 Total energy: -1161.351155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.351155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.893998 (E_RNA) where: Base-Base interactions energy: -797.188 where: short stacking energy: -343.901 Base-Backbone interact. energy: -1.284 local terms energy: -372.422044 where: bonds (distance) C4'-P energy: -66.525 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -76.038 flat angles P-C4'-P energy: -59.649 tors. eta vs tors. theta energy: -111.545 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -999.532669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.532669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.181369 (E_RNA) where: Base-Base interactions energy: -655.976 where: short stacking energy: -283.543 Base-Backbone interact. energy: -1.772 local terms energy: -343.432803 where: bonds (distance) C4'-P energy: -77.662 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -71.155 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1039.098227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.098227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.719397 (E_RNA) where: Base-Base interactions energy: -699.053 where: short stacking energy: -310.097 Base-Backbone interact. energy: -1.984 local terms energy: -340.681970 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -79.451 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -97.367 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -951.482114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.482114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.496400 (E_RNA) where: Base-Base interactions energy: -643.673 where: short stacking energy: -272.900 Base-Backbone interact. energy: -2.212 local terms energy: -307.611482 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -71.259 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -913.885743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.885743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.465946 (E_RNA) where: Base-Base interactions energy: -627.019 where: short stacking energy: -263.589 Base-Backbone interact. energy: -0.676 local terms energy: -289.770245 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: 3.580 (S_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: 498 Temperature: 1.350000 Total energy: -884.348016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.348016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.018314 (E_RNA) where: Base-Base interactions energy: -607.357 where: short stacking energy: -253.153 Base-Backbone interact. energy: -0.486 local terms energy: -280.174685 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1319.257913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.257913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.115504 (E_RNA) where: Base-Base interactions energy: -899.807 where: short stacking energy: -397.895 Base-Backbone interact. energy: -1.063 local terms energy: -421.245513 where: bonds (distance) C4'-P energy: -75.914 bonds (distance) P-C4' energy: -75.784 flat angles C4'-P-C4' energy: -84.360 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -122.011 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1311.726731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.726731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.878580 (E_RNA) where: Base-Base interactions energy: -908.356 where: short stacking energy: -394.033 Base-Backbone interact. energy: 2.759 local terms energy: -413.281945 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -81.652 flat angles C4'-P-C4' energy: -83.974 flat angles P-C4'-P energy: -65.494 tors. eta vs tors. theta energy: -119.161 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1245.659801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.659801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.530878 (E_RNA) where: Base-Base interactions energy: -848.933 where: short stacking energy: -348.815 Base-Backbone interact. energy: -0.787 local terms energy: -407.811242 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -80.014 flat angles C4'-P-C4' energy: -87.042 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -112.302 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1204.123126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.123126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.909563 (E_RNA) where: Base-Base interactions energy: -829.383 where: short stacking energy: -358.383 Base-Backbone interact. energy: -0.960 local terms energy: -378.566069 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -81.776 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -111.254 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1146.509363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.509363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.258293 (E_RNA) where: Base-Base interactions energy: -779.736 where: short stacking energy: -340.100 Base-Backbone interact. energy: -1.293 local terms energy: -375.229778 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -76.502 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -113.764 Dist. restrs. and SS energy: 9.749 (S_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: 499 Temperature: 1.150000 Total energy: -1086.533130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.533130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.873973 (E_RNA) where: Base-Base interactions energy: -735.526 where: short stacking energy: -311.630 Base-Backbone interact. energy: -0.331 local terms energy: -355.016951 where: bonds (distance) C4'-P energy: -61.805 bonds (distance) P-C4' energy: -69.954 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -97.468 Dist. restrs. and SS energy: 4.341 (S_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: 499 Temperature: 1.200000 Total energy: -1007.365641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.365641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.569841 (E_RNA) where: Base-Base interactions energy: -673.044 where: short stacking energy: -307.605 Base-Backbone interact. energy: 6.071 local terms energy: -342.597598 where: bonds (distance) C4'-P energy: -74.482 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -946.930532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.930532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.047354 (E_RNA) where: Base-Base interactions energy: -638.023 where: short stacking energy: -260.211 Base-Backbone interact. energy: -2.282 local terms energy: -308.742687 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -76.581 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -905.153367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.153367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.866112 (E_RNA) where: Base-Base interactions energy: -606.790 where: short stacking energy: -251.554 Base-Backbone interact. energy: 0.148 local terms energy: -302.223552 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -72.152 Dist. restrs. and SS energy: 3.713 (S_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: 499 Temperature: 1.350000 Total energy: -865.004875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.004875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.814968 (E_RNA) where: Base-Base interactions energy: -594.256 where: short stacking energy: -246.180 Base-Backbone interact. energy: -0.569 local terms energy: -275.989745 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -48.746 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1319.823978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.823978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.915773 (E_RNA) where: Base-Base interactions energy: -923.762 where: short stacking energy: -406.223 Base-Backbone interact. energy: -0.693 local terms energy: -398.460718 where: bonds (distance) C4'-P energy: -65.277 bonds (distance) P-C4' energy: -71.382 flat angles C4'-P-C4' energy: -86.517 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -119.153 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1294.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.587069 (E_RNA) where: Base-Base interactions energy: -879.631 where: short stacking energy: -378.887 Base-Backbone interact. energy: 0.811 local terms energy: -421.766724 where: bonds (distance) C4'-P energy: -72.669 bonds (distance) P-C4' energy: -78.860 flat angles C4'-P-C4' energy: -91.981 flat angles P-C4'-P energy: -59.892 tors. eta vs tors. theta energy: -118.365 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1235.930460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.930460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.905967 (E_RNA) where: Base-Base interactions energy: -856.337 where: short stacking energy: -387.950 Base-Backbone interact. energy: -1.302 local terms energy: -382.267446 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -64.929 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -120.075 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1211.114887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.114887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.929106 (E_RNA) where: Base-Base interactions energy: -847.065 where: short stacking energy: -376.594 Base-Backbone interact. energy: 1.921 local terms energy: -372.785465 where: bonds (distance) C4'-P energy: -75.498 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -108.069 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1136.170613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.170613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.982683 (E_RNA) where: Base-Base interactions energy: -760.863 where: short stacking energy: -329.153 Base-Backbone interact. energy: -0.388 local terms energy: -378.730961 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -66.172 flat angles C4'-P-C4' energy: -81.157 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -104.475 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1135.087315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.087315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.891954 (E_RNA) where: Base-Base interactions energy: -764.305 where: short stacking energy: -336.938 Base-Backbone interact. energy: -0.732 local terms energy: -378.854664 where: bonds (distance) C4'-P energy: -70.032 bonds (distance) P-C4' energy: -70.053 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -115.876 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1008.637531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.637531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.329705 (E_RNA) where: Base-Base interactions energy: -681.495 where: short stacking energy: -281.357 Base-Backbone interact. energy: -2.021 local terms energy: -325.813531 where: bonds (distance) C4'-P energy: -67.636 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -90.108 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -938.822711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.822711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.306632 (E_RNA) where: Base-Base interactions energy: -637.211 where: short stacking energy: -272.191 Base-Backbone interact. energy: -0.591 local terms energy: -306.503889 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -70.422 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -81.580 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -934.043885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.043885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.747095 (E_RNA) where: Base-Base interactions energy: -624.346 where: short stacking energy: -244.806 Base-Backbone interact. energy: 0.145 local terms energy: -312.546139 where: bonds (distance) C4'-P energy: -72.344 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -75.534 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -915.126977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.126977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.899293 (E_RNA) where: Base-Base interactions energy: -621.561 where: short stacking energy: -266.856 Base-Backbone interact. energy: -2.227 local terms energy: -294.110552 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -71.476 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1322.580740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.580740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.904429 (E_RNA) where: Base-Base interactions energy: -912.892 where: short stacking energy: -387.850 Base-Backbone interact. energy: -1.841 local terms energy: -411.172058 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -80.512 flat angles P-C4'-P energy: -59.561 tors. eta vs tors. theta energy: -122.773 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1299.896147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.896147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.804667 (E_RNA) where: Base-Base interactions energy: -899.177 where: short stacking energy: -390.948 Base-Backbone interact. energy: 0.319 local terms energy: -408.946836 where: bonds (distance) C4'-P energy: -82.381 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -89.452 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -111.771 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1208.902448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.902448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.631833 (E_RNA) where: Base-Base interactions energy: -845.935 where: short stacking energy: -381.513 Base-Backbone interact. energy: -0.641 local terms energy: -367.056704 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -71.178 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -54.687 tors. eta vs tors. theta energy: -107.757 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1151.117089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.117089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.376661 (E_RNA) where: Base-Base interactions energy: -803.868 where: short stacking energy: -335.378 Base-Backbone interact. energy: 0.309 local terms energy: -351.817174 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -99.745 Dist. restrs. and SS energy: 4.260 (S_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: 501 Temperature: 1.100000 Total energy: -1212.747351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.747351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.143862 (E_RNA) where: Base-Base interactions energy: -846.038 where: short stacking energy: -367.374 Base-Backbone interact. energy: 0.269 local terms energy: -377.375349 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -79.420 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -109.715 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1133.727302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.727302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.117775 (E_RNA) where: Base-Base interactions energy: -779.920 where: short stacking energy: -336.689 Base-Backbone interact. energy: 4.818 local terms energy: -370.015635 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -79.338 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -105.653 Dist. restrs. and SS energy: 11.390 (S_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: 501 Temperature: 1.200000 Total energy: -998.500263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.500263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.955674 (E_RNA) where: Base-Base interactions energy: -676.679 where: short stacking energy: -290.997 Base-Backbone interact. energy: -0.291 local terms energy: -322.985714 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -75.606 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -84.467 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -974.318713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.318713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.437295 (E_RNA) where: Base-Base interactions energy: -649.950 where: short stacking energy: -273.342 Base-Backbone interact. energy: -0.421 local terms energy: -325.065823 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -91.282 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -911.273559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.273559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.393101 (E_RNA) where: Base-Base interactions energy: -610.227 where: short stacking energy: -238.056 Base-Backbone interact. energy: -0.185 local terms energy: -303.980747 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -82.548 Dist. restrs. and SS energy: 3.120 (S_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: 501 Temperature: 1.350000 Total energy: -903.632624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.632624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.524527 (E_RNA) where: Base-Base interactions energy: -613.470 where: short stacking energy: -262.621 Base-Backbone interact. energy: 0.411 local terms energy: -293.465341 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -73.449 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -80.003 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 54814653 moves confirmed later: 58595787 all moves confirmed: 113410440 percent of confirmed moves: 14.176305 current total energy: -1231.246285 recalc. total energy: -1231.246285 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 59456819 moves confirmed later: 64987227 all moves confirmed: 124444046 percent of confirmed moves: 15.555506 current total energy: -1258.718368 recalc. total energy: -1258.718368 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 69249364 moves confirmed later: 77985870 all moves confirmed: 147235234 percent of confirmed moves: 18.404404 current total energy: -1129.059883 recalc. total energy: -1129.059883 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 67474686 moves confirmed later: 75559877 all moves confirmed: 143034563 percent of confirmed moves: 17.879320 current total energy: -1110.721847 recalc. total energy: -1110.721847 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 62880669 moves confirmed later: 69396203 all moves confirmed: 132276872 percent of confirmed moves: 16.534609 current total energy: -1134.115814 recalc. total energy: -1134.115814 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 56253677 moves confirmed later: 60450907 all moves confirmed: 116704584 percent of confirmed moves: 14.588073 current total energy: -1036.639189 recalc. total energy: -1036.639189 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 77056754 moves confirmed later: 88329792 all moves confirmed: 165386546 percent of confirmed moves: 20.673318 current total energy: -949.603659 recalc. total energy: -949.603659 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 74141265 moves confirmed later: 84439995 all moves confirmed: 158581260 percent of confirmed moves: 19.822657 current total energy: -834.679745 recalc. total energy: -834.679745 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 65606181 moves confirmed later: 73102752 all moves confirmed: 138708933 percent of confirmed moves: 17.338617 current total energy: -802.474388 recalc. total energy: -802.474388 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 66641208 moves confirmed later: 74454931 all moves confirmed: 141096139 percent of confirmed moves: 17.637017 current total energy: -773.192884 recalc. total energy: -773.192884 out arg RESULTS//1/ENST000000500016-d9ddc235_01 Time of doing 8000000 iterations: 20508.430 seconds